4-(chloromethyl)-3,5-dimethyl-1-phenyl-1H-pyrazole hydrochloride

• ChemBase ID: 283095
• Molecular Formular: C12H14Cl2N2
• Molecular Mass: 257.15896
• Monoisotopic Mass: 256.05340382
• SMILES: n1(nc(c(c1C)CCl)C)c1ccccc1.Cl
• Canonical SMILES: ClCc1c(C)nn(c1C)c1ccccc1.Cl
• InChI: InChI=1S/C12H13ClN2.ClH/c1-9-12(8-13)10(2)15(14-9)11-6-4-3-5-7-11;/h3-7H,8H2,1-2H3;1H
• InChIKey: VMZZWFQRPKQNHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-3,5-dimethyl-1-phenyl-1H-pyrazole hydrochloride
• IUPAC Traditional name: 4-(chloromethyl)-3,5-dimethyl-1-phenylpyrazole hydrochloride
• Synonyms: 4-(chloromethyl)-3,5-dimethyl-1-phenyl-1H-pyrazole hydrochloride

Database IDs

• MDL Number: MFCD20501946
• PubChem SID: 180668626
• PubChem CID: 54595613

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9764128
• LogD (pH = 7.4): 2.9772274
• Log P: 2.977238
• Molar Refractivity: 64.0278 cm^3
• Polarizability: 24.58426 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 3.196

Product Information

• Purity: 95%