2-(3'-Methyl-5'-phenylpyrazol-1'-yl)-5-methyl-7-phenylpyrazolo[1,5-a]pyrimidine

ID: ALA1806688

Chembl Id: CHEMBL1806688

PubChem CID: 53330826

Max Phase: Preclinical

Molecular Formula: C23H19N5

Molecular Weight: 365.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(-c2ccccc2)n2nc(-n3nc(C)cc3-c3ccccc3)cc2n1

Standard InChI:  InChI=1S/C23H19N5/c1-16-13-20(18-9-5-3-6-10-18)27-22(24-16)15-23(26-27)28-21(14-17(2)25-28)19-11-7-4-8-12-19/h3-15H,1-2H3

Standard InChI Key:  OOQLEKIWIWEKJA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1806688

   5-Methyl-2-(3-methyl-5-phenylpyrazol-1-yl)-7-phenylpyrazolo[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: 365.44

Molecular Weight (Monoisotopic): 365.1640

AlogP: 4.87

#Rotatable Bonds: 3

Polar Surface Area: 48.01

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.17

CX LogP: 4.73

CX LogD: 4.73

Aromatic Rings: 5

Heavy Atoms: 28

QED Weighted: 0.46

Np Likeness Score: -1.34

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