4-chloro-1-methyl-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 16880
• Molecular Formular: C5H5ClN2O2
• Molecular Mass: 160.5584
• Monoisotopic Mass: 160.00395509
• SMILES: c1(c(cn(n1)C)Cl)C(=O)O
• Canonical SMILES: Cn1cc(c(n1)C(=O)O)Cl
• InChI: InChI=1S/C5H5ClN2O2/c1-8-2-3(6)4(7-8)5(9)10/h2H,1H3,(H,9,10)
• InChIKey: BZFXEYAWDBWTSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 84547-85-3
• MDL Number: MFCD01821187
• PubChem SID: 160980187
• PubChem CID: 594685

CALCULATED PROPERTIES

• Acid pKa: 3.036801
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3805676
• LogD (pH = 7.4): -2.4215052
• Log P: 1.0485837
• Molar Refractivity: 46.6504 cm^3
• Polarizability: 13.356027 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%; 95+%; 98%