methyl 1H-pyrazole-4-carboxylate

• ChemBase ID: 60363
• Molecular Formular: C5H6N2O2
• Molecular Mass: 126.11334
• Monoisotopic Mass: 126.04292744
• SMILES: [nH]1cc(cn1)C(=O)OC
• Canonical SMILES: COC(=O)c1c[nH]nc1
• InChI: InChI=1S/C5H6N2O2/c1-9-5(8)4-2-6-7-3-4/h2-3H,1H3,(H,6,7)
• InChIKey: VFTZKSMAJVLWOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1H-pyrazole-4-carboxylate
• IUPAC Traditional name: methyl 1H-pyrazole-4-carboxylate
• Synonyms: Methyl 1H-pyrazole-4-carboxylate

Database IDs

• CAS Number: 51105-90-9; 181997-36-4
• MDL Number: MFCD00297363
• PubChem SID: 162026104
• PubChem CID: 9793760

CALCULATED PROPERTIES

• Acid pKa: 8.898672
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.28072253
• LogD (pH = 7.4): 0.2674472
• Log P: 0.28090677
• Molar Refractivity: 31.7707 cm^3
• Polarizability: 11.6413555 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%