3-methyl-1-propyl-1H-pyrazole-4-carbonitrile

• ChemBase ID: 308054
• Molecular Formular: C8H11N3
• Molecular Mass: 149.19304
• Monoisotopic Mass: 149.09529737
• SMILES: c1(c(nn(c1)CCC)C)C#N
• Canonical SMILES: CCCn1nc(c(c1)C#N)C
• InChI: InChI=1S/C8H11N3/c1-3-4-11-6-8(5-9)7(2)10-11/h6H,3-4H2,1-2H3
• InChIKey: RJZMOVWEJNFGAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-propyl-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 3-methyl-1-propylpyrazole-4-carbonitrile
• Synonyms: 3-methyl-1-propyl-1H-pyrazole-4-carbonitrile

Database IDs

• CAS Number: 1177346-71-2
• MDL Number: MFCD10686560

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2677673
• LogD (pH = 7.4): 1.2679008
• Log P: 1.2679026
• Molar Refractivity: 54.5471 cm^3
• Polarizability: 16.176296 Å^3
• Polar Surface Area: 41.61 Å^2