4-chloro-1-methyl-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 15219
• Molecular Formular: C5H5ClN2O2
• Molecular Mass: 160.5584
• Monoisotopic Mass: 160.00395509
• SMILES: c1(n(ncc1Cl)C)C(=O)O
• Canonical SMILES: Cn1ncc(c1C(=O)O)Cl
• InChI: InChI=1S/C5H5ClN2O2/c1-8-4(5(9)10)3(6)2-7-8/h2H,1H3,(H,9,10)
• InChIKey: SOCMTMNWGCJGLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-methyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 4-chloro-2-methylpyrazole-3-carboxylic acid
• Synonyms: 4-Chloro-2-methyl-2H-pyrazole-3-carboxylic acid; 4-chloro-1-methyl-1H-pyrazole-5-carboxylic acid

Database IDs

• CAS Number: 84547-83-1
• MDL Number: MFCD00463989
• PubChem SID: 160978526
• PubChem CID: 670823

CALCULATED PROPERTIES

• Acid pKa: 3.184086
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7103676
• LogD (pH = 7.4): -2.865624
• Log P: 0.5827346
• Molar Refractivity: 46.8999 cm^3
• Polarizability: 13.356209 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.389

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%