methyl 5-nitro-1H-pyrazole-3-carboxylate

• ChemBase ID: 36953
• Molecular Formular: C5H5N3O4
• Molecular Mass: 171.1109
• Monoisotopic Mass: 171.02800566
• SMILES: [nH]1nc(cc1[N+](=O)[O-])C(=O)OC
• Canonical SMILES: [O-][N+](=O)c1cc(n[nH]1)C(=O)OC
• InChI: InChI=1S/C5H5N3O4/c1-12-5(9)3-2-4(7-6-3)8(10)11/h2H,1H3,(H,6,7)
• InChIKey: OTINMTPELZSAPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-nitro-1H-pyrazole-3-carboxylate; methyl 3-nitro-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: methyl 5-nitro-1H-pyrazole-3-carboxylate; methyl 5-nitro-2H-pyrazole-3-carboxylate
• Synonyms: Methyl 5-nitro-1H-pyrazole-3-carboxylate; METHYL 3-NITRO-1H-PYRAZOLE-5-CARBOXYLATE

Database IDs

• CAS Number: 181585-93-3
• MDL Number: MFCD08236713
• PubChem SID: 161000260
• PubChem CID: 1283478

CALCULATED PROPERTIES

• Acid pKa: 8.536327
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.73496014
• LogD (pH = 7.4): 0.70550114
• Log P: 0.7353496
• Molar Refractivity: 38.2822 cm^3
• Polarizability: 13.751789 Å^3
• Polar Surface Area: 98.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 146 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%