sodium;hydride;[4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]phenyl]methyl nitrate

C25H20F3N4NaO6S — CID 173240578

About sodium;hydride;[4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]phenyl]methyl nitrate

sodium;hydride;[4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]phenyl]methyl nitrate (PubChem CID 173240578) has the molecular formula C25H20F3N4NaO6S and a molecular weight of 584.51 g/mol. Its IUPAC name is sodium;hydride;[4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]phenyl]methyl nitrate.

Molecular Properties

• Compound Name: sodium;hydride;[4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]phenyl]methyl nitrate
• PubChem CID: 173240578
• Molecular Formula: C25H20F3N4NaO6S
• Molecular Weight: 584.51 g/mol
• Exact Mass: 584.10
• IUPAC Name: sodium;hydride;[4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]phenyl]methyl nitrate
• SMILES: Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NC(=O)c3ccc(CO[N+](=O)[O-])cc3)cc2)cc1.[H-].[Na+]
• InChI: InChI=1S/C25H19F3N4O6S.Na.H/c1-16-2-6-18(7-3-16)22-14-23(25(26,27)28)29-31(22)20-10-12-21(13-11-20)39(36,37)30-24(33)19-8-4-17(5-9-19)15-38-32(34)35;;/h2-14H,15H2,1H3,(H,30,33);;/q;+1;-1
• InChIKey: ZFLBFMSLAOABOD-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 133.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.51
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;[4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]phenyl]methyl nitrate?

The IUPAC name of sodium;hydride;[4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]phenyl]methyl nitrate (CID 173240578) is sodium;hydride;[4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]phenyl]methyl nitrate.

What is the SMILES notation for sodium;hydride;[4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]phenyl]methyl nitrate?

The canonical SMILES for sodium;hydride;[4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]phenyl]methyl nitrate is Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NC(=O)c3ccc(CO[N+](=O)[O-])cc3)cc2)cc1.[H-].[Na+].

What is the InChIKey of sodium;hydride;[4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]phenyl]methyl nitrate?

The InChIKey is ZFLBFMSLAOABOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4O6S.Na.H/c1-16-2-6-18(7-3-16)22-14-23(25(26,27)28)29-31(22)20-10-12-21(13-11-20)39(36,37)30-24(33)19-8-4-17(5-9-19)15-38-32(34)35;;/h2-14H,15H2,1H3,(H,30,33);;/q;+1;-1.

What are the key properties of sodium;hydride;[4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]phenyl]methyl nitrate?

sodium;hydride;[4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]phenyl]methyl nitrate has a molecular weight of 584.51 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;hydride;[4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]phenyl]methyl nitrate is sourced from PubChem (CID 173240578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).