7-amino-2-methylpyrazolo[1,5-a]pyrimidine-3-carbonitrile

• ChemBase ID: 50706
• Molecular Formular: C8H7N5
• Molecular Mass: 173.17468
• Monoisotopic Mass: 173.07014525
• SMILES: n12c(c(c(n1)C)C#N)nccc2N
• Canonical SMILES: N#Cc1c(C)nn2c1nccc2N
• InChI: InChI=1S/C8H7N5/c1-5-6(4-9)8-11-3-2-7(10)13(8)12-5/h2-3H,10H2,1H3
• InChIKey: VVNLYDPRFBZTEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-2-methylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
• IUPAC Traditional name: 7-amino-2-methylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
• Synonyms: 7-Amino-2-methylpyrazolo[1,5-a]pyrimidine-3-carbonitrile

Database IDs

• MDL Number: MFCD14581632
• PubChem SID: 162055469
• PubChem CID: 50853267

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.09927137
• LogD (pH = 7.4): -0.09919692
• Log P: -0.099195965
• Molar Refractivity: 58.0404 cm^3
• Polarizability: 17.150248 Å^3
• Polar Surface Area: 80.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 282 - 284 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%