4,5-dichloro-3-methyl-1-phenyl-1H-pyrazole

• ChemBase ID: 121730
• Molecular Formular: C10H8Cl2N2
• Molecular Mass: 227.08992
• Monoisotopic Mass: 226.00645363
• SMILES: c1(n(nc(c1Cl)C)c1ccccc1)Cl
• Canonical SMILES: Cc1nn(c(c1Cl)Cl)c1ccccc1
• InChI: InChI=1S/C10H8Cl2N2/c1-7-9(11)10(12)14(13-7)8-5-3-2-4-6-8/h2-6H,1H3
• InChIKey: RGJWSTZHZGJTNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-3-methyl-1-phenyl-1H-pyrazole
• IUPAC Traditional name: 4,5-dichloro-3-methyl-1-phenylpyrazole
• Synonyms: 4,5-dichloro-3-methyl-1-phenyl-1H-pyrazole

Database IDs

• MDL Number: MFCD06738259
• PubChem SID: 162216083
• PubChem CID: 4914665

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1135054
• LogD (pH = 7.4): 3.1135342
• Log P: 3.1135345
• Molar Refractivity: 58.6219 cm^3
• Polarizability: 23.003332 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.875

Product Information

• Purity: 95%