1-methanesulfonyl-4-nitro-1H-pyrazole

• ChemBase ID: 37915
• Molecular Formular: C4H5N3O4S
• Molecular Mass: 191.1652
• Monoisotopic Mass: 191.00007666
• SMILES: n1(S(=O)(=O)C)cc([N+](=O)[O-])cn1
• Canonical SMILES: [O-][N+](=O)c1cnn(c1)S(=O)(=O)C
• InChI: InChI=1S/C4H5N3O4S/c1-12(10,11)6-3-4(2-5-6)7(8)9/h2-3H,1H3
• InChIKey: BNDSRYNOSNWHTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-4-nitro-1H-pyrazole
• IUPAC Traditional name: 1-methanesulfonyl-4-nitropyrazole
• Synonyms: 1-(Methylsulfonyl)-4-nitro-1H-pyrazole

Database IDs

• MDL Number: MFCD04969872
• PubChem SID: 161001222
• PubChem CID: 17024808

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.96773815
• LogD (pH = 7.4): -0.9677381
• Log P: -0.9677381
• Molar Refractivity: 39.9414 cm^3
• Polarizability: 15.347172 Å^3
• Polar Surface Area: 97.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false