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

• ChemBase ID: 28564
• Molecular Formular: C7H10N4
• Molecular Mass: 150.1811
• Monoisotopic Mass: 150.09054634
• SMILES: c1(n(nc(c1)C)CCC#N)N
• Canonical SMILES: Cc1cc(n(n1)CCC#N)N
• InChI: InChI=1S/C7H10N4/c1-6-5-7(9)11(10-6)4-2-3-8/h5H,2,4,9H2,1H3
• InChIKey: GLVQDYSGMRVBBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 61255-82-1
• MDL Number: MFCD02693570
• PubChem SID: 160991871
• PubChem CID: 2328311

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.46148974
• LogD (pH = 7.4): -0.43456826
• Log P: -0.434214
• Molar Refractivity: 53.2699 cm^3
• Polarizability: 15.415279 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): -0.666

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%