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

• ChemBase ID: 246037
• Molecular Formular: C7H9ClN2O2
• Molecular Mass: 188.61156
• Monoisotopic Mass: 188.03525522
• SMILES: c1(n[nH]c(c1Cl)CC)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c(c1Cl)CC
• InChI: InChI=1S/C7H9ClN2O2/c1-3-4-5(8)6(10-9-4)7(11)12-2/h3H2,1-2H3,(H,9,10)
• InChIKey: ZDXCYYOMVLSQDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16103392
• PubChem SID: 164301947
• PubChem CID: 61795855

CALCULATED PROPERTIES

• Acid pKa: 9.732042
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7928605
• LogD (pH = 7.4): 1.7909178
• Log P: 1.7928855
• Molar Refractivity: 45.8772 cm^3
• Polarizability: 17.204659 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.767

Product Information

• Purity: 95%