5-methyl-1-(propan-2-yl)-1H-pyrazol-3-amine

• ChemBase ID: 122293
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: n1(nc(cc1C)N)C(C)C
• Canonical SMILES: CC(n1nc(cc1C)N)C
• InChI: InChI=1S/C7H13N3/c1-5(2)10-6(3)4-7(8)9-10/h4-5H,1-3H3,(H2,8,9)
• InChIKey: YRVDRQBBMHLPLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216646
• PubChem CID: 7176029

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1221915
• LogD (pH = 7.4): 1.1393584
• Log P: 1.1395818
• Molar Refractivity: 54.2924 cm^3
• Polarizability: 15.46946 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true