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

• ChemBase ID: 289468
• Molecular Formular: C6H7ClN2O2
• Molecular Mass: 174.58498
• Monoisotopic Mass: 174.01960515
• SMILES: CCOC(=O)c1c(Cl)[nH]nc1
• Canonical SMILES: CCOC(=O)c1cn[nH]c1Cl
• InChI: InChI=1S/C6H7ClN2O2/c1-2-11-6(10)4-3-8-9-5(4)7/h3H,2H2,1H3,(H,8,9)
• InChIKey: WNRMFDPBDDKWFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-chloro-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 3-chloro-2H-pyrazole-4-carboxylate
• Synonyms: Ethyl 5-chloro-1H-pyrazole-4-carboxylate

Database IDs

• CAS Number: 948552-01-0
• PubChem SID: 180674999
• PubChem CID: 24728616

CALCULATED PROPERTIES

• Acid pKa: 6.656313
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.92821324
• LogD (pH = 7.4): 0.19622937
• Log P: 0.95677006
• Molar Refractivity: 41.3252 cm^3
• Polarizability: 15.467569 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%