3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-amine

• ChemBase ID: 307724
• Molecular Formular: C9H17N3
• Molecular Mass: 167.25138
• Monoisotopic Mass: 167.14224756
• SMILES: n1(c(cc(n1)C)N)C(CC)CC
• Canonical SMILES: CCC(n1nc(cc1N)C)CC
• InChI: InChI=1S/C9H17N3/c1-4-8(5-2)12-9(10)6-7(3)11-12/h6,8H,4-5,10H2,1-3H3
• InChIKey: LXCXTVZKWPDDQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-methyl-2-(pentan-3-yl)pyrazol-3-amine
• Synonyms: 1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-amine

Database IDs

• CAS Number: 1015845-99-4
• MDL Number: MFCD08457387

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5853264
• LogD (pH = 7.4): 1.6109325
• Log P: 1.6112689
• Molar Refractivity: 61.722 cm^3
• Polarizability: 19.156689 Å^3
• Polar Surface Area: 43.84 Å^2