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

ID: ALA1088488

PubChem CID: 45277745

Max Phase: Preclinical

Molecular Formula: C28H19N5O5

Molecular Weight: 505.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)c1nn(-c2ccccc2)cc1C(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)cc1C(=O)c1ccccc1

Standard InChI:  InChI=1S/C28H19N5O5/c1-18(34)25-23(16-31(29-25)20-10-6-3-7-11-20)28(36)26-24(27(35)19-8-4-2-5-9-19)17-32(30-26)21-12-14-22(15-13-21)33(37)38/h2-17H,1H3

Standard InChI Key:  GLFUHFMSGJNLRI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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  8  9  2  0
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  3 20  1  0
  9 10  1  0
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  5  1  1  0
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  2  3  2  0
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  4  6  1  0
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  1 14  1  0
 29 30  1  0
  6  7  2  0
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  1  2  1  0
 32 33  2  0
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  6  8  1  0
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 16 17  2  0
  3  4  1  0
 17 18  1  0
 36 37  2  0
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M  CHG  2  36   1  38  -1
M  END

Alternative Forms

1. Parent:

   

   ALA1088488

   1-[4-[4-Benzoyl-1-(4-nitrophenyl)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: 505.49

Molecular Weight (Monoisotopic): 505.1386

AlogP: 4.63

#Rotatable Bonds: 8

Polar Surface Area: 129.99

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.33

CX LogD: 5.33

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.17

Np Likeness Score: -0.98

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