methyl 4-formyl-1H-pyrazole-5-carboxylate

• ChemBase ID: 60352
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: [nH]1c(c(cn1)C=O)C(=O)OC
• Canonical SMILES: COC(=O)c1c(C=O)cn[nH]1
• InChI: InChI=1S/C6H6N2O3/c1-11-6(10)5-4(3-9)2-7-8-5/h2-3H,1H3,(H,7,8)
• InChIKey: BAJJMGRQZURDLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 35344-93-5
• MDL Number: MFCD19103345
• PubChem SID: 162026093
• PubChem CID: 52644169

CALCULATED PROPERTIES

• Acid pKa: 6.4893293
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.17873868
• LogD (pH = 7.4): 0.13975741
• Log P: 0.17925945
• Molar Refractivity: 37.9827 cm^3
• Polarizability: 13.611621 Å^3
• Polar Surface Area: 72.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false