2-(4,5-dichloro-3-methyl-1H-pyrazol-1-yl)acetic acid

• ChemBase ID: 58736
• Molecular Formular: C6H6Cl2N2O2
• Molecular Mass: 209.03004
• Monoisotopic Mass: 207.9806328
• SMILES: n1(c(c(c(n1)C)Cl)Cl)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(c(c1Cl)Cl)C
• InChI: InChI=1S/C6H6Cl2N2O2/c1-3-5(7)6(8)10(9-3)2-4(11)12/h2H2,1H3,(H,11,12)
• InChIKey: TWZKQIAHXWYVGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-dichloro-3-methyl-1H-pyrazol-1-yl)acetic acid
• IUPAC Traditional name: (4,5-dichloro-3-methylpyrazol-1-yl)acetic acid
• Synonyms: (4,5-Dichloro-3-methyl-1H-pyrazol-1-yl)acetic acid

Database IDs

• MDL Number: MFCD16618444
• PubChem SID: 162063499
• PubChem CID: 51342093

CALCULATED PROPERTIES

• Acid pKa: 2.7887995
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7493706
• LogD (pH = 7.4): -2.5641065
• Log P: 0.712484
• Molar Refractivity: 55.2482 cm^3
• Polarizability: 17.197756 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false