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

• ChemBase ID: 55202
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: n1(cc(c(n1)C)N)C(C)C
• Canonical SMILES: Nc1cn(nc1C)C(C)C
• InChI: InChI=1S/C7H13N3/c1-5(2)10-4-7(8)6(3)9-10/h4-5H,8H2,1-3H3
• InChIKey: SWUPMMXJWOXOTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13857368
• PubChem SID: 162059965
• PubChem CID: 19620081

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4765296
• LogD (pH = 7.4): 0.476928
• Log P: 0.47693306
• Molar Refractivity: 53.4207 cm^3
• Polarizability: 15.476351 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false