1-(2-chloroethyl)-5-methyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 124091
• Molecular Formular: C7H9ClN2O2
• Molecular Mass: 188.61156
• Monoisotopic Mass: 188.03525522
• SMILES: c1(c(n(nc1)CCCl)C)C(=O)O
• Canonical SMILES: Cc1c(cnn1CCCl)C(=O)O
• InChI: InChI=1S/C7H9ClN2O2/c1-5-6(7(11)12)4-9-10(5)3-2-8/h4H,2-3H2,1H3,(H,11,12)
• InChIKey: JYTUZPJNBZKPHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroethyl)-5-methyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(2-chloroethyl)-5-methylpyrazole-4-carboxylic acid
• Synonyms: 1-(2-chloroethyl)-5-methyl-1H-pyrazole-4-carboxylic acid

Database IDs

• PubChem SID: 162218444
• PubChem CID: 5200431

CALCULATED PROPERTIES

• Acid pKa: 3.276125
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3123512
• LogD (pH = 7.4): -2.5144436
• Log P: 0.7949562
• Molar Refractivity: 56.7106 cm^3
• Polarizability: 16.807716 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true