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

• ChemBase ID: 276789
• Molecular Formular: C13H23N3
• Molecular Mass: 221.34182
• Monoisotopic Mass: 221.18919775
• SMILES: c1c(n[nH]c1N)C1CCC(C(C)(C)C)CC1
• Canonical SMILES: CC(C1CCC(CC1)c1cc([nH]n1)N)(C)C
• InChI: InChI=1S/C13H23N3/c1-13(2,3)10-6-4-9(5-7-10)11-8-12(14)16-15-11/h8-10H,4-7H2,1-3H3,(H3,14,15,16)
• InChIKey: LLDFHERTBMQOLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16857950
• PubChem SID: 164332699
• PubChem CID: 54594350

CALCULATED PROPERTIES

• Acid pKa: 14.615097
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0786026
• LogD (pH = 7.4): 3.1010277
• Log P: 3.1013212
• Molar Refractivity: 67.6661 cm^3
• Polarizability: 25.879211 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 4.1

Product Information

• Purity: 95%