1-methyl-3-(2-methylpropyl)-1H-pyrazol-5-amine

• ChemBase ID: 266082
• Molecular Formular: C8H15N3
• Molecular Mass: 153.2248
• Monoisotopic Mass: 153.1265975
• SMILES: c1(n(nc(c1)CC(C)C)C)N
• Canonical SMILES: CC(Cc1nn(c(c1)N)C)C
• InChI: InChI=1S/C8H15N3/c1-6(2)4-7-5-8(9)11(3)10-7/h5-6H,4,9H2,1-3H3
• InChIKey: OAKBPJMXYASJPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11209667
• PubChem SID: 164321992
• PubChem CID: 13861127

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2036452
• LogD (pH = 7.4): 1.2246897
• Log P: 1.2249647
• Molar Refractivity: 57.2831 cm^3
• Polarizability: 17.314676 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 1.198

Product Information

• Purity: 95%