1-[4-benzoyl-1-(4-methylphenyl)-1H-pyrazol-3-yl]-ethanone

ID: ALA1087681

PubChem CID: 45277413

Max Phase: Preclinical

Molecular Formula: C19H16N2O2

Molecular Weight: 304.35

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H16N2O2/c1-13-8-10-16(11-9-13)21-12-17(18(20-21)14(2)22)19(23)15-6-4-3-5-7-15/h3-12H,1-2H3

Standard InChI Key:  HQYCPNQMODLRBW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    5.1010  -13.9290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7832  -13.4548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5411  -12.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7121  -12.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4408  -13.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2987  -11.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103  -11.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737  -11.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0649  -11.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2407  -11.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8282  -11.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460  -12.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0689  -12.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0846  -14.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3625  -15.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458  -15.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0524  -16.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7774  -15.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7906  -15.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2317  -12.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9665  -12.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1891  -11.3898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0371  -17.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
 11 12  1  0
  4  6  1  0
 12 13  2  0
 13  8  1  0
  1 14  1  0
  6  7  2  0
 14 15  2  0
  1  2  1  0
 15 16  1  0
  6  8  1  0
 16 17  2  0
  3  4  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
 19 14  1  0
  4  5  2  0
  3 20  1  0
  9 10  1  0
 20 21  1  0
  5  1  1  0
 20 22  2  0
 10 11  2  0
 17 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1087681

   1-[4-Benzoyl-1-(4-methylphenyl)pyrazol-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: 304.35

Molecular Weight (Monoisotopic): 304.1212

AlogP: 3.61

#Rotatable Bonds: 4

Polar Surface Area: 51.96

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.98

CX LogD: 3.98

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.69

Np Likeness Score: -1.30

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