N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclohexanamine

• ChemBase ID: 25224
• Molecular Formular: C11H19N3
• Molecular Mass: 193.28866
• Monoisotopic Mass: 193.15789762
• SMILES: n1n(cc(c1)CNC1CCCCC1)C
• Canonical SMILES: Cn1ncc(c1)CNC1CCCCC1
• InChI: InChI=1S/C11H19N3/c1-14-9-10(8-13-14)7-12-11-5-3-2-4-6-11/h8-9,11-12H,2-7H2,1H3
• InChIKey: YKDPKWZHTBLCTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclohexanamine
• IUPAC Traditional name: N-[(1-methylpyrazol-4-yl)methyl]cyclohexanamine
• Synonyms: N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclohexanamine; N-[(1-Methyl-1H-pyrazol-4-yl)methyl]-cyclohexanamine

Database IDs

• MDL Number: MFCD08691449
• PubChem SID: 160988531
• PubChem CID: 16640656

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4183912
• LogD (pH = 7.4): -0.34607637
• Log P: 1.7587253
• Molar Refractivity: 69.2236 cm^3
• Polarizability: 22.584948 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false