methyl 1H-pyrazole-4-carboxylate hydrochloride

• ChemBase ID: 798870
• Molecular Formular: C5H7ClN2O2
• Molecular Mass: 162.57428
• Monoisotopic Mass: 162.01960515
• SMILES: Cl.[nH]1ncc(c1)C(=O)OC
• Canonical SMILES: COC(=O)c1c[nH]nc1.Cl
• InChI: InChI=1S/C5H6N2O2.ClH/c1-9-5(8)4-2-6-7-3-4;/h2-3H,1H3,(H,6,7);1H
• InChIKey: AOJLCZLZCNUMAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1H-pyrazole-4-carboxylate hydrochloride
• IUPAC Traditional name: methyl 1H-pyrazole-4-carboxylate hydrochloride
• Synonyms: methyl 1H-pyrazole-4-carboxylate hydrochloride

Database IDs

• CAS Number: 181997-36-4

CALCULATED PROPERTIES

• Acid pKa: 8.898672
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.28072253
• LogD (pH = 7.4): 0.2674472
• Log P: 0.28090677
• Molar Refractivity: 31.7707 cm^3
• Polarizability: 11.6413555 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%