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

• ChemBase ID: 247551
• Molecular Formular: C9H18ClN3
• Molecular Mass: 203.71232
• Monoisotopic Mass: 203.11892527
• SMILES: n1(nc(cc1C)N)C(CC)CC.Cl
• Canonical SMILES: CCC(n1nc(cc1C)N)CC.Cl
• InChI: InChI=1S/C9H17N3.ClH/c1-4-8(5-2)12-7(3)6-9(10)11-12;/h6,8H,4-5H2,1-3H3,(H2,10,11);1H
• InChIKey: FGNZVACCYVCAEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164303461
• PubChem CID: 71758247

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1674547
• LogD (pH = 7.4): 2.184406
• Log P: 2.1846266
• Molar Refractivity: 63.3404 cm^3
• Polarizability: 19.152142 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 1.637

Product Information

• Purity: 95%