5-chloro-4-formyl-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 118531
• Molecular Formular: C5H3ClN2O3
• Molecular Mass: 174.54192
• Monoisotopic Mass: 173.98321965
• SMILES: c1(c(c([nH]n1)Cl)C=O)C(=O)O
• Canonical SMILES: O=Cc1c(Cl)[nH]nc1C(=O)O
• InChI: InChI=1S/C5H3ClN2O3/c6-4-2(1-9)3(5(10)11)7-8-4/h1H,(H,7,8)(H,10,11)
• InChIKey: JZTDIQAQWMQYQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-formyl-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-chloro-4-formyl-1H-pyrazole-3-carboxylic acid
• Synonyms: 5-chloro-4-formyl-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD21092026
• PubChem SID: 162098071
• PubChem CID: 52903806

CALCULATED PROPERTIES

• Acid pKa: 4.058599
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0992875
• LogD (pH = 7.4): -2.712332
• Log P: 0.35242072
• Molar Refractivity: 38.0195 cm^3
• Polarizability: 13.6181135 Å^3
• Polar Surface Area: 83.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.06

Product Information

• Purity: 95%