4-Benzoyl-1,5-diphenyl-1H-pyrazole-3-carbonitrile

ID: ALA2260914

PubChem CID: 76312086

Max Phase: Preclinical

Molecular Formula: C23H15N3O

Molecular Weight: 349.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1nn(-c2ccccc2)c(-c2ccccc2)c1C(=O)c1ccccc1

Standard InChI:  InChI=1S/C23H15N3O/c24-16-20-21(23(27)18-12-6-2-7-13-18)22(17-10-4-1-5-11-17)26(25-20)19-14-8-3-9-15-19/h1-15H

Standard InChI Key:  QSDCZVYSKWLJNQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   17.0030  -12.6661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6590  -12.1786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3963  -11.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5765  -11.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3349  -12.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8665  -10.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3408  -10.0718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6287  -12.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9174  -12.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2147  -12.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2191  -13.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9263  -13.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6332  -13.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0093  -13.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3081  -13.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3184  -14.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0316  -15.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7336  -14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7265  -13.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1809  -10.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5669   -9.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3853   -9.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7749   -9.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3452   -8.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5258   -8.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1412   -9.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3645  -10.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  1  5  1  0
  6  7  3  0
  3  6  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
  5  8  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
  1 14  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 21 26  2  0
 20 27  2  0
  4 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2260914

   4-Benzoyl-1,5-diphenylpyrazole-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: 349.39

Molecular Weight (Monoisotopic): 349.1215

AlogP: 4.64

#Rotatable Bonds: 4

Polar Surface Area: 58.68

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.33

CX LogD: 5.33

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.50

Np Likeness Score: -0.99

References

1. Bildirici I, Sener A, Tozlu I.  (2007)  Further derivatives of 4-benzoyl-1,5-diphenyl-1H-pyrazole-3-carboxylic acid and their antibacterial activities,  16  (7): [10.1007/s00044-007-9082-z]

Source

Source(1):

• Scientific Literature