4-chloro-1,5-dimethyl-1H-pyrazole

• ChemBase ID: 33682
• Molecular Formular: C5H7ClN2
• Molecular Mass: 130.57548
• Monoisotopic Mass: 130.02977591
• SMILES: n1n(c(c(c1)Cl)C)C
• Canonical SMILES: Cc1c(Cl)cnn1C
• InChI: InChI=1S/C5H7ClN2/c1-4-5(6)3-7-8(4)2/h3H,1-2H3
• InChIKey: RWTRCMOQRZZLML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 4-chloro-1,5-dimethylpyrazole
• Synonyms: 4-Chloro-1,5-dimethyl-1H-pyrazole

Database IDs

• MDL Number: MFCD12026906
• PubChem SID: 160996989
• PubChem CID: 12823258

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.20466
• LogD (pH = 7.4): 1.2047112
• Log P: 1.2047119
• Molar Refractivity: 44.9159 cm^3
• Polarizability: 12.589781 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false