methyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate hydrochloride

• ChemBase ID: 262389
• Molecular Formular: C6H8Cl2N2O2
• Molecular Mass: 211.04592
• Monoisotopic Mass: 209.99628287
• SMILES: c1(n[nH]c(c1Cl)C)C(=O)OC.Cl
• Canonical SMILES: COC(=O)c1n[nH]c(c1Cl)C.Cl
• InChI: InChI=1S/C6H7ClN2O2.ClH/c1-3-4(7)5(9-8-3)6(10)11-2;/h1-2H3,(H,8,9);1H
• InChIKey: TXWPUXHBERRAES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate hydrochloride
• IUPAC Traditional name: methyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate hydrochloride
• Synonyms: methyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD13195853
• PubChem SID: 164318299
• PubChem CID: 45792056

CALCULATED PROPERTIES

• Acid pKa: 9.817498
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2703425
• LogD (pH = 7.4): 1.2687461
• Log P: 1.2703631
• Molar Refractivity: 41.3532 cm^3
• Polarizability: 15.3905115 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.238

Product Information

• Purity: 95%