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

• ChemBase ID: 262754
• Molecular Formular: C6H7ClN2O2
• Molecular Mass: 174.58498
• Monoisotopic Mass: 174.01960515
• SMILES: c1(n[nH]c(c1Cl)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c(c1Cl)C
• InChI: InChI=1S/C6H7ClN2O2/c1-3-4(7)5(9-8-3)6(10)11-2/h1-2H3,(H,8,9)
• InChIKey: BIYAWSVKAUHNBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13195873
• PubChem SID: 164318664
• PubChem CID: 45792057

CALCULATED PROPERTIES

• 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
• Acid pKa: 9.817498
• H Acceptors: 2

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 1.238

Product Information

• Purity: 95%