5-(3-(3,4-Dichlorophenyl)-1-phenyl-1H-pyrazol-4-yl)-3-(4-fluorophenyl)-4,5dihydropyrazole-1-carbaldehyde

ID: ALA3612547

Chembl Id: CHEMBL3612547

PubChem CID: 122188289

Max Phase: Preclinical

Molecular Formula: C25H17Cl2FN4O

Molecular Weight: 479.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=CN1N=C(c2ccc(F)cc2)CC1c1cn(-c2ccccc2)nc1-c1ccc(Cl)c(Cl)c1

Standard InChI:  InChI=1S/C25H17Cl2FN4O/c26-21-11-8-17(12-22(21)27)25-20(14-31(30-25)19-4-2-1-3-5-19)24-13-23(29-32(24)15-33)16-6-9-18(28)10-7-16/h1-12,14-15,24H,13H2

Standard InChI Key:  OZBAFFGGGHJIFL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3612547

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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: 479.34

Molecular Weight (Monoisotopic): 478.0763

AlogP: 6.29

#Rotatable Bonds: 5

Polar Surface Area: 50.49

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.34

CX LogP: 6.32

CX LogD: 6.32

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.32

Np Likeness Score: -1.51

References

1. Viveka S, Dinesha, Shama P, Nagaraja GK, Ballav S, Kerkar S..  (2015)  Design and synthesis of some new pyrazolyl-pyrazolines as potential anti-inflammatory, analgesic and antibacterial agents.,  101  [PMID:26186150] [10.1016/j.ejmech.2015.07.002]

Source

Source(1):

• Scientific Literature