6-acetyl-7-methyl-N-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide

ID: ALA5281740

Chembl Id: CHEMBL5281740

Max Phase: Preclinical

Molecular Formula: C16H14N4O2

Molecular Weight: 294.31

Names and Identifiers

Canonical SMILES:  CC(=O)c1cnc2c(C(=O)Nc3ccccc3)cnn2c1C

Standard InChI:  InChI=1S/C16H14N4O2/c1-10-13(11(2)21)8-17-15-14(9-18-20(10)15)16(22)19-12-6-4-3-5-7-12/h3-9H,1-2H3,(H,19,22)

Standard InChI Key:  SBMNSTXWPOXIEA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5281740

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 294.31

Molecular Weight (Monoisotopic): 294.1117

AlogP: 2.49

#Rotatable Bonds: 3

Polar Surface Area: 76.36

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.80

CX Basic pKa: 0.43

CX LogP: 1.50

CX LogD: 1.50

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.75

Np Likeness Score: -1.96

References

1. Hammouda MM, Gaffer HE, Elattar KM..  (2022)  Insights into the medicinal chemistry of heterocycles integrated with a pyrazolo[1,5-a]pyrimidine scaffold.,  13  (10.0): [PMID:36325400] [10.1039/d2md00192f]

Source

Source(1):

• Scientific Literature