2,3-diphenylpyrazolo[1,5-a]pyrimidine-6-carbonitrile

• ChemBase ID: 281679
• Molecular Formular: C19H12N4
• Molecular Mass: 296.32538
• Monoisotopic Mass: 296.1061964
• SMILES: c12n(nc(c1c1ccccc1)c1ccccc1)cc(C#N)cn2
• Canonical SMILES: N#Cc1cnc2n(c1)nc(c2c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H12N4/c20-11-14-12-21-19-17(15-7-3-1-4-8-15)18(22-23(19)13-14)16-9-5-2-6-10-16/h1-10,12-13H
• InChIKey: HZHLJUVMCSJCTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-diphenylpyrazolo[1,5-a]pyrimidine-6-carbonitrile
• IUPAC Traditional name: 2,3-diphenylpyrazolo[1,5-a]pyrimidine-6-carbonitrile
• Synonyms: 2,3-diphenylpyrazolo[1,5-a]pyrimidine-6-carbonitrile

Database IDs

• MDL Number: MFCD14705893
• PubChem SID: 180667210
• PubChem CID: 47003437

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1893535
• LogD (pH = 7.4): 4.1893697
• Log P: 4.1893697
• Molar Refractivity: 99.3956 cm^3
• Polarizability: 36.263824 Å^3
• Polar Surface Area: 53.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.282

Product Information

• Purity: 95%