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

• ChemBase ID: 36949
• Molecular Formular: C5H5N3O4
• Molecular Mass: 171.1109
• Monoisotopic Mass: 171.02800566
• SMILES: [nH]1cc(c(n1)C(=O)OC)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c[nH]nc1C(=O)OC
• InChI: InChI=1S/C5H5N3O4/c1-12-5(9)4-3(8(10)11)2-6-7-4/h2H,1H3,(H,6,7)
• InChIKey: ARAFBUCGMOKZMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-nitro-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: methyl 4-nitro-1H-pyrazole-3-carboxylate
• Synonyms: Methyl 4-nitro-1H-pyrazole-3-carboxylate

Database IDs

• CAS Number: 138786-86-4
• MDL Number: MFCD00505604
• PubChem SID: 161000256
• PubChem CID: 1276704

CALCULATED PROPERTIES

• Acid pKa: 9.304152
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4066736
• LogD (pH = 7.4): 0.40139955
• Log P: 0.4067413
• Molar Refractivity: 37.7192 cm^3
• Polarizability: 13.74772 Å^3
• Polar Surface Area: 98.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%