1-(4-(4-(4-benzoyl-1-(4-chlorophenyl)-1H-pyrazole-3-carbonyl)-1-phenyl-1H-pyrazole-3-carbonyl)-1-phenyl-1H-pyrazol-3-yl)ethanone

ID: ALA1077063

PubChem CID: 45278058

Max Phase: Preclinical

Molecular Formula: C38H25ClN6O4

Molecular Weight: 665.11

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)c1nn(-c2ccccc2)cc1C(=O)c1nn(-c2ccccc2)cc1C(=O)c1nn(-c2ccc(Cl)cc2)cc1C(=O)c1ccccc1

Standard InChI:  InChI=1S/C38H25ClN6O4/c1-24(46)33-30(21-43(40-33)27-13-7-3-8-14-27)37(48)35-32(23-44(42-35)28-15-9-4-10-16-28)38(49)34-31(36(47)25-11-5-2-6-12-25)22-45(41-34)29-19-17-26(39)18-20-29/h2-23H,1H3

Standard InChI Key:  MYAWNOWGUNFBCO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 49 55  0  0  0  0  0  0  0  0999 V2000
    4.5099   -6.0767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1923   -5.6024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502   -4.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1209   -4.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8496   -5.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7074   -4.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1191   -3.3649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8822   -4.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4733   -3.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489   -3.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2363   -4.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6542   -4.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4773   -4.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4935   -6.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7712   -7.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7545   -8.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613   -8.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1865   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1997   -7.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6409   -4.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3759   -4.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3847   -5.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1737   -5.8059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6495   -5.1306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1524   -4.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5850   -6.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1682   -7.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5787   -7.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4049   -7.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8188   -7.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4059   -6.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5433   -3.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3675   -3.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1095   -3.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5855   -4.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4109   -4.5546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6978   -3.7796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0486   -3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0821   -2.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8129   -2.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5983   -3.5368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4460   -9.3722    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3849   -2.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8673   -5.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4992   -5.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9555   -6.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7797   -6.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1456   -5.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6872   -5.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  2  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
  4  6  1  0
 23 26  1  0
 12 13  2  0
 26 27  2  0
 13  8  1  0
 27 28  1  0
 28 29  2  0
  1 14  1  0
 29 30  1  0
  6  7  2  0
 30 31  2  0
 31 26  1  0
 14 15  2  0
 25 32  1  0
  1  2  1  0
 32 33  1  0
 15 16  1  0
 32 34  2  0
 35 36  1  0
  6  8  1  0
 16 17  2  0
  3  4  1  0
 17 18  1  0
 33 35  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
  8  9  2  0
 38 39  1  0
 18 19  2  0
 39 40  2  0
 19 14  1  0
  4  5  2  0
  3 20  1  0
 20 41  2  0
  9 10  1  0
 17 42  1  0
 39 43  1  0
 20 21  1  0
 22 23  1  0
 44 45  2  0
  5  1  1  0
 45 46  1  0
 10 11  2  0
 46 47  2  0
  2  3  2  0
 47 48  1  0
 11 12  1  0
 48 49  2  0
 49 44  1  0
 36 44  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1077063

   1-[4-[4-[4-Benzoyl-1-(4-chlorophenyl)pyrazole-3-carbonyl]-1-phenylpyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 665.11

Molecular Weight (Monoisotopic): 664.1626

AlogP: 6.79

#Rotatable Bonds: 10

Polar Surface Area: 121.74

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.93

CX LogD: 7.93

Aromatic Rings: 7

Heavy Atoms: 49

QED Weighted: 0.15

Np Likeness Score: -0.67

References

1. Riyadh SM, Farghaly TA, Abdallah MA, Abdalla MM, Abd El-Aziz MR..  (2010)  New pyrazoles incorporating pyrazolylpyrazole moiety: synthesis, anti-HCV and antitumor activity.,  45  (3): [PMID:20022411] [10.1016/j.ejmech.2009.11.050]

Source

Source(1):

• Scientific Literature