4-Benzoyl-1-(4-cyano-phenyl)-5-phenyl-1H-pyrazole-3-carbonitrile

ID: ALA2263279

PubChem CID: 76326699

Max Phase: Preclinical

Molecular Formula: C24H14N4O

Molecular Weight: 374.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(-n2nc(C#N)c(C(=O)c3ccccc3)c2-c2ccccc2)cc1

Standard InChI:  InChI=1S/C24H14N4O/c25-15-17-11-13-20(14-12-17)28-23(18-7-3-1-4-8-18)22(21(16-26)27-28)24(29)19-9-5-2-6-10-19/h1-14H

Standard InChI Key:  GXZUTJYFMCYXGX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    2.2707   -3.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0212   -4.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969   -2.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4082   -5.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7435   -7.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1241   -1.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1229   -0.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4212   -0.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171   -0.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -1.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846   -3.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3191   -2.3178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7603   -8.6676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1 13  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
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 25 26  1  0
 21 26  2  0
 20 27  2  0
  4 20  1  0
  6 28  3  0
 19 29  3  0
M  END

Alternative Forms

1. Parent:

   

   ALA2263279

   4-Benzoyl-1-(4-cyanophenyl)-5-phenylpyrazole-3-carbonitrile

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: 374.40

Molecular Weight (Monoisotopic): 374.1168

AlogP: 4.51

#Rotatable Bonds: 4

Polar Surface Area: 82.47

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.18

CX LogD: 5.18

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.49

Np Likeness Score: -1.13

References

1. Bildirici I, Sener A, Atalan E, Battal A, Genc H.  (2009)  Synthesis and antibacterial activity of 4-benzoyl-1-(4-carboxy-phenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid and derivatives,  18  (5): [10.1007/s00044-008-9130-3]

Source

Source(1):

• Scientific Literature