1-(5-(3-(3,4-Dichlorophenyl)-1-phenyl-1H-pyrazol-4-yl)-3-(4-fluorophenyl)-4,5-dihydropyrazol-1-yl)ethanone

ID: ALA3612550

Chembl Id: CHEMBL3612550

PubChem CID: 122188292

Max Phase: Preclinical

Molecular Formula: C26H19Cl2FN4O

Molecular Weight: 493.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N1N=C(c2ccc(F)cc2)CC1c1cn(-c2ccccc2)nc1-c1ccc(Cl)c(Cl)c1

Standard InChI:  InChI=1S/C26H19Cl2FN4O/c1-16(34)33-25(14-24(30-33)17-7-10-19(29)11-8-17)21-15-32(20-5-3-2-4-6-20)31-26(21)18-9-12-22(27)23(28)13-18/h2-13,15,25H,14H2,1H3

Standard InChI Key:  GVIXERGFLZFWGO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3612550

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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: 493.37

Molecular Weight (Monoisotopic): 492.0920

AlogP: 6.68

#Rotatable Bonds: 4

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: 6.37

CX LogD: 6.37

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.32

Np Likeness Score: -1.81

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