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

ID: ALA3612551

Chembl Id: CHEMBL3612551

PubChem CID: 122188293

Max Phase: Preclinical

Molecular Formula: C27H22Cl2N4O

Molecular Weight: 489.41

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H22Cl2N4O/c1-17-8-10-19(11-9-17)25-15-26(33(30-25)18(2)34)22-16-32(21-6-4-3-5-7-21)31-27(22)20-12-13-23(28)24(29)14-20/h3-14,16,26H,15H2,1-2H3

Standard InChI Key:  OXPZPLOZUMBKOH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3612551

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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: 489.41

Molecular Weight (Monoisotopic): 488.1171

AlogP: 6.85

#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: 1.42

CX LogP: 6.74

CX LogD: 6.74

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.31

Np Likeness Score: -1.66

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