4-(chlorosulfonyl)-5-methyl-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 275703
• Molecular Formular: C5H5ClN2O4S
• Molecular Mass: 224.6222
• Monoisotopic Mass: 223.96585533
• SMILES: c1(c(n[nH]c1C)C(=O)O)S(=O)(=O)Cl
• Canonical SMILES: OC(=O)c1n[nH]c(c1S(=O)(=O)Cl)C
• InChI: InChI=1S/C5H5ClN2O4S/c1-2-4(13(6,11)12)3(5(9)10)8-7-2/h1H3,(H,7,8)(H,9,10)
• InChIKey: ZALBGUDWOJPTJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chlorosulfonyl)-5-methyl-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-(chlorosulfonyl)-5-methyl-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-(chlorosulfonyl)-5-methyl-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD16669784
• PubChem SID: 164331613
• PubChem CID: 53621968

CALCULATED PROPERTIES

• Acid pKa: 2.991308
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0014215
• LogD (pH = 7.4): -3.0266504
• Log P: 0.4667274
• Molar Refractivity: 45.9735 cm^3
• Polarizability: 17.68294 Å^3
• Polar Surface Area: 100.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): -1.165

Product Information

• Purity: 95%