[1-nitrooxy-3-[[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfanylamino]propan-2-yl] nitrate

C19H16F3N5O6S — CID 142074757

IUPAC[1-nitrooxy-3-[[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfanylamino]propan-2-yl] nitrate
SMILESO=[N+]([O-])OCC(CNSc1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2)cc1)O[N+](=O)[O-]
InChIInChI=1S/C19H16F3N5O6S/c20-19(21,22)18-10-17(13-4-2-1-3-5-13)25(24-18)14-6-8-16(9-7-14)34-23-11-15(33-27(30)31)12-32-26(28)29/h1-10,15,23H,11-12H2
InChIKeyOXFSKODKWLAGDR-UHFFFAOYSA-N
MW499.43 g/mol
LogP3.94
Rot. Bonds11

About [1-nitrooxy-3-[[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfanylamino]propan-2-yl] nitrate

[1-nitrooxy-3-[[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfanylamino]propan-2-yl] nitrate (PubChem CID 142074757) has the molecular formula C19H16F3N5O6S and a molecular weight of 499.43 g/mol. Its IUPAC name is [1-nitrooxy-3-[[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfanylamino]propan-2-yl] nitrate.

Molecular Properties

Compound Name[1-nitrooxy-3-[[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfanylamino]propan-2-yl] nitrate
PubChem CID142074757
Molecular FormulaC19H16F3N5O6S
Molecular Weight499.43 g/mol
Exact Mass499.08
IUPAC Name[1-nitrooxy-3-[[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfanylamino]propan-2-yl] nitrate
SMILESO=[N+]([O-])OCC(CNSc1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2)cc1)O[N+](=O)[O-]
InChIInChI=1S/C19H16F3N5O6S/c20-19(21,22)18-10-17(13-4-2-1-3-5-13)25(24-18)14-6-8-16(9-7-14)34-23-11-15(33-27(30)31)12-32-26(28)29/h1-10,15,23H,11-12H2
InChIKeyOXFSKODKWLAGDR-UHFFFAOYSA-N
XLogP3.94
TPSA134.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.43
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [1-nitrooxy-3-[[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfanylamino]propan-2-yl] nitrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiohydroxylamine
CID 145117691
1-(3-nitrophenyl)-5-phenyl-3-(trifluoromethyl)pyrazole
CID 23069975
4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfinamide
CID 142108640
5-(4-chlorophenyl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole
CID 10451628
1-(2,4-dinitrophenyl)-5-phenyl-3-(trifluoromethyl)pyrazole
CID 3857701
4-[5-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 10201726
2-cyano-N-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetamide
CID 168524264
(2R)-2-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]oxypropanoic acid
CID 24754915
methyl 2-[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetate
CID 54166249
1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 10780621
[4-(nitrooxymethyl)phenyl] N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate
CID 86603874
sodium;hydride;[4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]phenyl]methyl nitrate
CID 173240578

Frequently Asked Questions

What is the IUPAC name of [1-nitrooxy-3-[[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfanylamino]propan-2-yl] nitrate?
The IUPAC name of [1-nitrooxy-3-[[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfanylamino]propan-2-yl] nitrate (CID 142074757) is [1-nitrooxy-3-[[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfanylamino]propan-2-yl] nitrate.
What is the SMILES notation for [1-nitrooxy-3-[[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfanylamino]propan-2-yl] nitrate?
The canonical SMILES for [1-nitrooxy-3-[[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfanylamino]propan-2-yl] nitrate is O=[N+]([O-])OCC(CNSc1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2)cc1)O[N+](=O)[O-].
What is the InChIKey of [1-nitrooxy-3-[[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfanylamino]propan-2-yl] nitrate?
The InChIKey is OXFSKODKWLAGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O6S/c20-19(21,22)18-10-17(13-4-2-1-3-5-13)25(24-18)14-6-8-16(9-7-14)34-23-11-15(33-27(30)31)12-32-26(28)29/h1-10,15,23H,11-12H2.
What are the key properties of [1-nitrooxy-3-[[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfanylamino]propan-2-yl] nitrate?
[1-nitrooxy-3-[[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfanylamino]propan-2-yl] nitrate has a molecular weight of 499.43 g/mol, XLogP of 3.94, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-nitrooxy-3-[[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfanylamino]propan-2-yl] nitrate is sourced from PubChem (CID 142074757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).