(3,5-dimethyl-1H-pyrazol-4-yl)(phenyl)methanamine hydrochloride

• ChemBase ID: 17094
• Molecular Formular: C12H16ClN3
• Molecular Mass: 237.72854
• Monoisotopic Mass: 237.10327521
• SMILES: c1(C(c2ccccc2)N)c(n[nH]c1C)C.Cl
• Canonical SMILES: Cc1[nH]nc(c1C(c1ccccc1)N)C.Cl
• InChI: InChI=1S/C12H15N3.ClH/c1-8-11(9(2)15-14-8)12(13)10-6-4-3-5-7-10;/h3-7,12H,13H2,1-2H3,(H,14,15);1H
• InChIKey: OIAPPQZRVPCURP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-dimethyl-1H-pyrazol-4-yl)(phenyl)methanamine hydrochloride
• IUPAC Traditional name: (3,5-dimethyl-1H-pyrazol-4-yl)(phenyl)methanamine hydrochloride
• Synonyms: C-(3,5-Dimethyl-1H-pyrazol-4-yl)-C-phenyl-methylamine hydrochloride

Database IDs

• MDL Number: MFCD11100466
• PubChem SID: 160980401
• PubChem CID: 46735527

CALCULATED PROPERTIES

• Acid pKa: 14.970918
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2816348
• LogD (pH = 7.4): 0.22407943
• Log P: 1.5183699
• Molar Refractivity: 62.2428 cm^3
• Polarizability: 23.630907 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false