4-((furan-2-ylmethylene)amino)-1,5-dimethyl-N-(4-nitrophenyl)-2-phenyl-1,2-dihydro-3H-pyrazol-3-imine

ID: ALA5276232

Chembl Id: CHEMBL5276232

Max Phase: Preclinical

Molecular Formula: C22H19N5O3

Molecular Weight: 401.43

Names and Identifiers

Canonical SMILES:  Cc1c(/N=C/c2ccco2)/c(=N\c2ccc([N+](=O)[O-])cc2)n(-c2ccccc2)n1C

Standard InChI:  InChI=1S/C22H19N5O3/c1-16-21(23-15-20-9-6-14-30-20)22(24-17-10-12-19(13-11-17)27(28)29)26(25(16)2)18-7-4-3-5-8-18/h3-15H,1-2H3/b23-15+,24-22+

Standard InChI Key:  SOSNZTKJGCKRKJ-COWAANAZSA-N

Alternative Forms

1. Parent:

   

   ALA5276232

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 401.43

Molecular Weight (Monoisotopic): 401.1488

AlogP: 4.61

#Rotatable Bonds: 5

Polar Surface Area: 90.86

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.84

CX LogP: 4.10

CX LogD: 4.10

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.28

Np Likeness Score: -1.54

References

1. Sahoo J, Sahoo CR, Nandini Sarangi PK, Prusty SK, Padhy RN, Paidesetty SK..  (2020)  Molecules with versatile biological activities bearing antipyrinyl nucleus as pharmacophore.,  186  [PMID:31791644] [10.1016/j.ejmech.2019.111911]

Source

Source(1):

• Scientific Literature