1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonitrile

• ChemBase ID: 308953
• Molecular Formular: C7H6N4
• Molecular Mass: 146.14934
• Monoisotopic Mass: 146.05924621
• SMILES: c12n(ncc1C#N)ccn2C
• Canonical SMILES: N#Cc1cnn2c1n(C)cc2
• InChI: InChI=1S/C7H6N4/c1-10-2-3-11-7(10)6(4-8)5-9-11/h2-3,5H,1H3
• InChIKey: OKRHNDXHPCRASP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonitrile
• IUPAC Traditional name: 1-methylpyrazolo[1,5-a]imidazole-7-carbonitrile
• Synonyms: 1-methyl-1H-imidazo[1,2-b]pyrazole-7-carbonitrile

Database IDs

• CAS Number: 135830-04-5
• MDL Number: MFCD13188581

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9414377
• LogD (pH = 7.4): 0.9414379
• Log P: 0.9414379
• Molar Refractivity: 50.3729 cm^3
• Polarizability: 14.600464 Å^3
• Polar Surface Area: 46.02 Å^2