3-(3-amino-5-methyl-1H-pyrazol-1-yl)propanenitrile

• ChemBase ID: 245720
• Molecular Formular: C7H10N4
• Molecular Mass: 150.1811
• Monoisotopic Mass: 150.09054634
• SMILES: n1n(c(cc1N)C)CCC#N
• Canonical SMILES: Cc1cc(nn1CCC#N)N
• InChI: InChI=1S/C7H10N4/c1-6-5-7(9)10-11(6)4-2-3-8/h5H,2,4H2,1H3,(H2,9,10)
• InChIKey: VVCMXMNDBNUCJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-amino-5-methyl-1H-pyrazol-1-yl)propanenitrile
• IUPAC Traditional name: 3-(3-amino-5-methylpyrazol-1-yl)propanenitrile
• Synonyms: 3-(3-amino-5-methyl-1H-pyrazol-1-yl)propanenitrile

Database IDs

• MDL Number: MFCD16810966
• PubChem SID: 164301630
• PubChem CID: 62679632

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12101309
• LogD (pH = 7.4): 0.13891067
• Log P: 0.13914369
• Molar Refractivity: 54.8883 cm^3
• Polarizability: 15.410897 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.666

Product Information

• Purity: 95%