1-(cyclohexylmethyl)-3-methyl-1H-pyrazol-5-amine

• ChemBase ID: 16766
• Molecular Formular: C11H19N3
• Molecular Mass: 193.28866
• Monoisotopic Mass: 193.15789762
• SMILES: n1(c(cc(n1)C)N)CC1CCCCC1
• Canonical SMILES: Nc1cc(nn1CC1CCCCC1)C
• InChI: InChI=1S/C11H19N3/c1-9-7-11(12)14(13-9)8-10-5-3-2-4-6-10/h7,10H,2-6,8,12H2,1H3
• InChIKey: SOMBQJZNVNRUNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-3-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-(cyclohexylmethyl)-5-methylpyrazol-3-amine
• Synonyms: 2-Cyclohexylmethyl-5-methyl-2H-pyrazol-3-ylamine

Database IDs

• CAS Number: 957507-55-0
• MDL Number: MFCD07186339
• PubChem SID: 160980073
• PubChem CID: 3154162

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8794034
• LogD (pH = 7.4): 1.9067641
• Log P: 1.9071244
• Molar Refractivity: 69.2516 cm^3
• Polarizability: 22.111774 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false