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

• ChemBase ID: 57618
• Molecular Formular: C5H5ClN2O2
• Molecular Mass: 160.5584
• Monoisotopic Mass: 160.00395509
• SMILES: [nH]1cc(c(n1)C(=O)OC)Cl
• Canonical SMILES: COC(=O)c1n[nH]cc1Cl
• InChI: InChI=1S/C5H5ClN2O2/c1-10-5(9)4-3(6)2-7-8-4/h2H,1H3,(H,7,8)
• InChIKey: AQUQWWCPNUDMIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chloro-1H-pyrazole-3-carboxylate; methyl 4-chloro-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: methyl 4-chloro-1H-pyrazole-3-carboxylate; methyl 4-chloro-2H-pyrazole-3-carboxylate
• Synonyms: Methyl 4-chloro-1H-pyrazole-3-carboxylate; methyl 4-chloro-1H-pyrazole-5-carboxylate

Database IDs

• CAS Number: 1005584-90-6
• MDL Number: MFCD04969136
• PubChem SID: 162062381
• PubChem CID: 7147513

CALCULATED PROPERTIES

• Acid pKa: 9.709315
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8020412
• LogD (pH = 7.4): 0.6210785
• Log P: 0.80495256
• Molar Refractivity: 36.453 cm^3
• Polarizability: 13.655245 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false