3-(3,4-Dichlorophenyl)-4-(3-(4-fluorophenyl)-1-phenyl-4,5-dihydro-1H-pyrazol-5-yl)-1-phenyl-1H-pyrazole

ID: ALA3612556

Chembl Id: CHEMBL3612556

PubChem CID: 122188298

Max Phase: Preclinical

Molecular Formula: C30H21Cl2FN4

Molecular Weight: 527.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1ccc(C2=NN(c3ccccc3)C(c3cn(-c4ccccc4)nc3-c3ccc(Cl)c(Cl)c3)C2)cc1

Standard InChI:  InChI=1S/C30H21Cl2FN4/c31-26-16-13-21(17-27(26)32)30-25(19-36(35-30)23-7-3-1-4-8-23)29-18-28(20-11-14-22(33)15-12-20)34-37(29)24-9-5-2-6-10-24/h1-17,19,29H,18H2

Standard InChI Key:  MMOZJTWRNVMZJY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3612556

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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: 527.43

Molecular Weight (Monoisotopic): 526.1127

AlogP: 8.34

#Rotatable Bonds: 5

Polar Surface Area: 33.42

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 3.87

CX LogP: 8.88

CX LogD: 8.88

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.23

Np Likeness Score: -1.64

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