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

• ChemBase ID: 16094
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: n1(c(cc(n1)C)N)C(C)C
• Canonical SMILES: Cc1nn(c(c1)N)C(C)C
• InChI: InChI=1S/C7H13N3/c1-5(2)10-7(8)4-6(3)9-10/h4-5H,8H2,1-3H3
• InChIKey: OCSWHADWFJTNAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1124-16-9
• MDL Number: MFCD00514520
• PubChem SID: 160979401
• PubChem CID: 121018

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.53997916
• LogD (pH = 7.4): 0.56588364
• Log P: 0.5662241
• Molar Refractivity: 52.674 cm^3
• Polarizability: 15.473958 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