3-chloro-5-methyl-1H-pyrazole

• ChemBase ID: 24840
• Molecular Formular: C4H5ClN2
• Molecular Mass: 116.5489
• Monoisotopic Mass: 116.01412585
• SMILES: n1c(cc([nH]1)C)Cl
• Canonical SMILES: Clc1n[nH]c(c1)C
• InChI: InChI=1S/C4H5ClN2/c1-3-2-4(5)7-6-3/h2H,1H3,(H,6,7)
• InChIKey: HUKMIFHEPZRLMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-methyl-1H-pyrazole; 5-chloro-3-methyl-1H-pyrazole
• IUPAC Traditional name: 3-chloro-5-methyl-1H-pyrazole; 5-chloro-3-methyl-1H-pyrazole
• Synonyms: 3-Chloro-5-methyl-1H-pyrazole; 5-CHLORO-3-METHYLPYRAZOLE; 5-Chloro-3-methyl-1H-pyrazole

Database IDs

• CAS Number: 15953-45-4
• MDL Number: MFCD00233972; MFCD00463581
• PubChem SID: 160988147
• PubChem CID: 316061

CALCULATED PROPERTIES

• Acid pKa: 10.759827
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.7273264
• LogD (pH = 7.4): 0.7276637
• Log P: 0.7278553
• Molar Refractivity: 29.1428 cm^3
• Polarizability: 10.842969 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

Product Information

• Purity: 95+%; 98%