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

C25H20F3N4NaO6S — CID 173240578

IUPACsodium;hydride;[4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]phenyl]methyl nitrate
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NC(=O)c3ccc(CO[N+](=O)[O-])cc3)cc2)cc1.[H-].[Na+]
InChIInChI=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
InChIKeyZFLBFMSLAOABOD-UHFFFAOYSA-N
MW584.51 g/mol
LogP1.81
Rot. Bonds8

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 Namesodium;hydride;[4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]phenyl]methyl nitrate
PubChem CID173240578
Molecular FormulaC25H20F3N4NaO6S
Molecular Weight584.51 g/mol
Exact Mass584.10
IUPAC Namesodium;hydride;[4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]phenyl]methyl nitrate
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NC(=O)c3ccc(CO[N+](=O)[O-])cc3)cc2)cc1.[H-].[Na+]
InChIInChI=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
InChIKeyZFLBFMSLAOABOD-UHFFFAOYSA-N
XLogP1.81
TPSA133.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.51
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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).