4-methyl-1-(propan-2-yl)-1H-pyrazol-5-amine

• ChemBase ID: 308936
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: n1(c(c(cn1)C)N)C(C)C
• Canonical SMILES: Cc1cnn(c1N)C(C)C
• InChI: InChI=1S/C7H13N3/c1-5(2)10-7(8)6(3)4-9-10/h4-5H,8H2,1-3H3
• InChIKey: JWPNXAXDFINCDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1-(propan-2-yl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-isopropyl-4-methylpyrazol-3-amine
• Synonyms: 1-isopropyl-4-methyl-1H-pyrazol-5-amine

Database IDs

• CAS Number: 3524-50-3
• MDL Number: MFCD08457417

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.94393647
• LogD (pH = 7.4): 0.94822043
• Log P: 0.94827527
• Molar Refractivity: 53.1237 cm^3
• Polarizability: 15.476531 Å^3
• Polar Surface Area: 43.84 Å^2