1-{4-[4-benzoyl-1-(4-methylphenyl)-1H-pyrazole-3-carbonyl]-1-phenyl-1H-pyrazol-3-yl}-ethanone

ID: ALA1087175

PubChem CID: 45277743

Max Phase: Preclinical

Molecular Formula: C29H22N4O3

Molecular Weight: 474.52

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C29H22N4O3/c1-19-13-15-23(16-14-19)33-18-25(28(35)21-9-5-3-6-10-21)27(31-33)29(36)24-17-32(30-26(24)20(2)34)22-11-7-4-8-12-22/h3-18H,1-2H3

Standard InChI Key:  ZRMAEYLZFAEYSD-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1087175

   1-[4-[4-Benzoyl-1-(4-methylphenyl)pyrazole-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: 474.52

Molecular Weight (Monoisotopic): 474.1692

AlogP: 5.03

#Rotatable Bonds: 7

Polar Surface Area: 86.85

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.91

CX LogD: 5.91

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.31

Np Likeness Score: -0.83

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