4,5-dichloro-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 814542
• Molecular Formular: C4H2Cl2N2O2
• Molecular Mass: 180.97688
• Monoisotopic Mass: 179.94933267
• SMILES: [nH]1nc(c(c1Cl)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]c(c1Cl)Cl
• InChI: InChI=1S/C4H2Cl2N2O2/c5-1-2(4(9)10)7-8-3(1)6/h(H,7,8)(H,9,10)
• InChIKey: SKSVXZSMMGPUJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4,5-dichloro-1H-pyrazole-3-carboxylic acid
• Synonyms: 4,5-dichloro-1H-pyrazole-3-carboxylic acid

Database IDs

• CAS Number: 115964-19-7

CALCULATED PROPERTIES

• Acid pKa: 3.0154207
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.204563
• LogD (pH = 7.4): -2.227796
• Log P: 1.243963
• Molar Refractivity: 36.2403 cm^3
• Polarizability: 13.685969 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%