3-(4-butylcyclohexyl)-1H-pyrazol-5-amine hydrochloride

• ChemBase ID: 279360
• Molecular Formular: C13H24ClN3
• Molecular Mass: 257.80276
• Monoisotopic Mass: 257.16587546
• SMILES: c1c(n[nH]c1N)C1CCC(CC1)CCCC.Cl
• Canonical SMILES: CCCCC1CCC(CC1)c1n[nH]c(c1)N.Cl
• InChI: InChI=1S/C13H23N3.ClH/c1-2-3-4-10-5-7-11(8-6-10)12-9-13(14)16-15-12;/h9-11H,2-8H2,1H3,(H3,14,15,16);1H
• InChIKey: AILDSFKDCAQMND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-butylcyclohexyl)-1H-pyrazol-5-amine hydrochloride
• IUPAC Traditional name: 5-(4-butylcyclohexyl)-2H-pyrazol-3-amine hydrochloride
• Synonyms: 3-(4-butylcyclohexyl)-1H-pyrazol-5-amine hydrochloride

Database IDs

• MDL Number: MFCD20233657
• PubChem SID: 164335270
• PubChem CID: 54595258

CALCULATED PROPERTIES

• Acid pKa: 14.615101
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3806734
• LogD (pH = 7.4): 3.4030988
• Log P: 3.4033923
• Molar Refractivity: 67.8444 cm^3
• Polarizability: 25.879211 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 4.36

Product Information

• Purity: 95%