4-chloro-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 24870
• Molecular Formular: C5H7ClN2
• Molecular Mass: 130.57548
• Monoisotopic Mass: 130.02977591
• SMILES: n1[nH]c(c(c1C)Cl)C
• Canonical SMILES: Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C5H7ClN2/c1-3-5(6)4(2)8-7-3/h1-2H3,(H,7,8)
• InChIKey: JGTUBTJLRQIMAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 4-chloro-3,5-dimethyl-2H-pyrazole
• Synonyms: 4-Chloro-3,5-dimethyl-1H-pyrazole

Database IDs

• CAS Number: 15953-73-8
• MDL Number: MFCD00825711
• PubChem SID: 160988177
• PubChem CID: 673688

CALCULATED PROPERTIES

• Acid pKa: 14.470006
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2116021
• LogD (pH = 7.4): 1.2123958
• Log P: 1.2124059
• Molar Refractivity: 34.2914 cm^3
• Polarizability: 12.592066 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false