2-methylpyrazolo[1,5-a]pyrimidine-6-carbonitrile

• ChemBase ID: 261824
• Molecular Formular: C8H6N4
• Molecular Mass: 158.16004
• Monoisotopic Mass: 158.05924621
• SMILES: n12c(cc(n1)C)ncc(c2)C#N
• Canonical SMILES: Cc1cc2n(n1)cc(cn2)C#N
• InChI: InChI=1S/C8H6N4/c1-6-2-8-10-4-7(3-9)5-12(8)11-6/h2,4-5H,1H3
• InChIKey: COLMZAXIWKUDPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00173619
• PubChem SID: 164317734
• PubChem CID: 1483183

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.64017445
• LogD (pH = 7.4): 0.64043564
• Log P: 0.640439
• Molar Refractivity: 54.0867 cm^3
• Polarizability: 15.993581 Å^3
• Polar Surface Area: 53.98 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.296

Product Information

• Purity: 95%