1-hexyl-3,5-dimethyl-1H-pyrazol-4-amine hydrochloride

• ChemBase ID: 123694
• Molecular Formular: C11H22ClN3
• Molecular Mass: 231.76548
• Monoisotopic Mass: 231.1502254
• SMILES: n1n(c(c(c1C)N)C)CCCCCC.Cl
• Canonical SMILES: CCCCCCn1nc(c(c1C)N)C.Cl
• InChI: InChI=1S/C11H21N3.ClH/c1-4-5-6-7-8-14-10(3)11(12)9(2)13-14;/h4-8,12H2,1-3H3;1H
• InChIKey: QUIOSJWJWNZTPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hexyl-3,5-dimethyl-1H-pyrazol-4-amine hydrochloride
• IUPAC Traditional name: 1-hexyl-3,5-dimethylpyrazol-4-amine hydrochloride
• Synonyms: 1-hexyl-3,5-dimethyl-1H-pyrazol-4-amine hydrochloride

Database IDs

• PubChem SID: 162218047
• PubChem CID: 51051903

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1151392
• LogD (pH = 7.4): 2.1161351
• Log P: 2.1161478
• Molar Refractivity: 72.4786 cm^3
• Polarizability: 22.765335 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl