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

• ChemBase ID: 124555
• Molecular Formular: C12H16ClN3
• Molecular Mass: 237.72854
• Monoisotopic Mass: 237.10327521
• SMILES: n1(nc(c(c1C)N)C)Cc1ccccc1.Cl
• Canonical SMILES: Cc1nn(c(c1N)C)Cc1ccccc1.Cl
• InChI: InChI=1S/C12H15N3.ClH/c1-9-12(13)10(2)15(14-9)8-11-6-4-3-5-7-11;/h3-7H,8,13H2,1-2H3;1H
• InChIKey: XRFWOWWNONAYDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218908
• PubChem CID: 50944200

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6266679
• LogD (pH = 7.4): 1.627573
• Log P: 1.6275846
• Molar Refractivity: 74.0156 cm^3
• Polarizability: 23.156202 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl