N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]cyclohexanamine

• ChemBase ID: 91394
• Molecular Formular: C13H23N3
• Molecular Mass: 221.34182
• Monoisotopic Mass: 221.18919775
• SMILES: [nH]1nc(c(c1C)CCNC1CCCCC1)C
• Canonical SMILES: Cc1[nH]nc(c1CCNC1CCCCC1)C
• InChI: InChI=1S/C13H23N3/c1-10-13(11(2)16-15-10)8-9-14-12-6-4-3-5-7-12/h12,14H,3-9H2,1-2H3,(H,15,16)
• InChIKey: QAZMNIIVQGZEOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]cyclohexanamine
• IUPAC Traditional name: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]cyclohexanamine
• Synonyms: 3,5-Dimethyl-4'-(N-2-cyclohexylamino)ethyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD00453254
• PubChem SID: 162078093
• PubChem CID: 835357

CALCULATED PROPERTIES

• Acid pKa: 16.281271
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.97873425
• LogD (pH = 7.4): -0.5270324
• Log P: 2.2546418
• Molar Refractivity: 68.5038 cm^3
• Polarizability: 26.117653 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant