1-{4-[4-benzoyl-1-(4-chlorophenyl)-1H-pyrazole-3-carbonyl]-1-phenyl-1H-pyrazol-3-yl}-3-dimethylamino-propenone

ID: ALA1086793

PubChem CID: 45277903

Max Phase: Preclinical

Molecular Formula: C31H24ClN5O3

Molecular Weight: 550.02

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)/C=C/C(=O)c1nn(-c2ccccc2)cc1C(=O)c1nn(-c2ccc(Cl)cc2)cc1C(=O)c1ccccc1

Standard InChI:  InChI=1S/C31H24ClN5O3/c1-35(2)18-17-27(38)28-25(19-36(33-28)23-11-7-4-8-12-23)31(40)29-26(30(39)21-9-5-3-6-10-21)20-37(34-29)24-15-13-22(32)14-16-24/h3-20H,1-2H3/b18-17+

Standard InChI Key:  WJBMOBUCEGEMQV-ISLYRVAYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1086793

   (E)-1-[4-[4-benzoyl-1-(4-chlorophenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one

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: 550.02

Molecular Weight (Monoisotopic): 549.1568

AlogP: 5.43

#Rotatable Bonds: 9

Polar Surface Area: 90.09

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.34

CX LogD: 6.34

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.18

Np Likeness Score: -0.91

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