2-(3'-Methyl-5'-(4''-chlorophenyl)pyrazol-1'-yl)-5-methyl-7-(4''-chlorophenyl)pyrazolo[1,5-a]pyrimidine

ID: ALA1806691

Chembl Id: CHEMBL1806691

PubChem CID: 53327754

Max Phase: Preclinical

Molecular Formula: C23H17Cl2N5

Molecular Weight: 434.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(-c2ccc(Cl)cc2)n2nc(-n3nc(C)cc3-c3ccc(Cl)cc3)cc2n1

Standard InChI:  InChI=1S/C23H17Cl2N5/c1-14-11-20(16-3-7-18(24)8-4-16)29-22(26-14)13-23(28-29)30-21(12-15(2)27-30)17-5-9-19(25)10-6-17/h3-13H,1-2H3

Standard InChI Key:  FFUJFKPPRIIHIH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1806691

   7-(4-Chlorophenyl)-2-[5-(4-chlorophenyl)-3-methylpyrazol-1-yl]-5-methylpyrazolo[1,5-a]pyrimidine

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: 434.33

Molecular Weight (Monoisotopic): 433.0861

AlogP: 6.17

#Rotatable Bonds: 3

Polar Surface Area: 48.01

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.17

CX LogP: 5.94

CX LogD: 5.94

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.34

Np Likeness Score: -1.42

References

1. Aggarwal R, Sumran G, Garg N, Aggarwal A..  (2011)  A regioselective synthesis of some new pyrazol-1'-ylpyrazolo[1,5-a]pyrimidines in aqueous medium and their evaluation as antimicrobial agents.,  46  (7): [PMID:21558044] [10.1016/j.ejmech.2011.04.041]

Source

Source(1):

• Scientific Literature