3-cyclohexyl-1-methyl-1H-pyrazol-5-amine

• ChemBase ID: 239343
• Molecular Formular: C10H17N3
• Molecular Mass: 179.26208
• Monoisotopic Mass: 179.14224756
• SMILES: n1n(c(cc1C1CCCCC1)N)C
• Canonical SMILES: Nc1cc(nn1C)C1CCCCC1
• InChI: InChI=1S/C10H17N3/c1-13-10(11)7-9(12-13)8-5-3-2-4-6-8/h7-8H,2-6,11H2,1H3
• InChIKey: NFEKKGRHLNZRIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexyl-1-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-cyclohexyl-2-methylpyrazol-3-amine
• Synonyms: 3-cyclohexyl-1-methyl-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD11209666
• PubChem SID: 164295253
• PubChem CID: 13324829

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8896952
• LogD (pH = 7.4): 1.9061297
• Log P: 1.9063433
• Molar Refractivity: 64.7088 cm^3
• Polarizability: 20.269014 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.862

Product Information

• Purity: 95%