1-(4-(4-(4-benzoyl-1-p-tolyl-1H-pyrazole-3-carbonyl)-1-phenyl-1H-pyrazole-3-carbonyl)-1-phenyl-1H-pyrazol-3-yl)ethanone

ID: ALA1077062

PubChem CID: 45277906

Max Phase: Preclinical

Molecular Formula: C39H28N6O4

Molecular Weight: 644.69

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C39H28N6O4/c1-25-18-20-30(21-19-25)45-23-32(37(47)27-12-6-3-7-13-27)35(41-45)39(49)33-24-44(29-16-10-5-11-17-29)42-36(33)38(48)31-22-43(40-34(31)26(2)46)28-14-8-4-9-15-28/h3-24H,1-2H3

Standard InChI Key:  BPLOGUVUEKYGFE-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1077062

   1-[4-[4-[4-Benzoyl-1-(4-methylphenyl)pyrazole-3-carbonyl]-1-phenylpyrazole-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: 644.69

Molecular Weight (Monoisotopic): 644.2172

AlogP: 6.45

#Rotatable Bonds: 10

Polar Surface Area: 121.74

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.84

CX LogD: 7.84

Aromatic Rings: 7

Heavy Atoms: 49

QED Weighted: 0.16

Np Likeness Score: -0.61

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