4-[5-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

C16H11F3N4O4S — CID 10201726

IUPAC4-[5-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H11F3N4O4S/c17-16(18,19)15-9-14(10-1-3-12(4-2-10)23(24)25)22(21-15)11-5-7-13(8-6-11)28(20,26)27/h1-9H,(H2,20,26,27)
InChIKeyYLMZYVZMVKJGOT-UHFFFAOYSA-N
MW412.35 g/mol
LogP3.11
Rot. Bonds4

About 4-[5-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

4-[5-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 10201726) has the molecular formula C16H11F3N4O4S and a molecular weight of 412.35 g/mol. Its IUPAC name is 4-[5-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID10201726
Molecular FormulaC16H11F3N4O4S
Molecular Weight412.35 g/mol
Exact Mass412.05
IUPAC Name4-[5-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H11F3N4O4S/c17-16(18,19)15-9-14(10-1-3-12(4-2-10)23(24)25)22(21-15)11-5-7-13(8-6-11)28(20,26)27/h1-9H,(H2,20,26,27)
InChIKeyYLMZYVZMVKJGOT-UHFFFAOYSA-N
XLogP3.11
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.35
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

sodium;hydride;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;hydrate
CID 173010956
5-(4-chlorophenyl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole
CID 10451628
4-[5-(3,5-difluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 22315448
4-[5-(4-hydroxy-3-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 135848006
4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-pyridin-4-ylpyridine
CID 139199315
4-[5-[4-(5-chlorothiophen-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 22316835
4-[5-[4-(2-iodo-1,3-thiazol-4-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 70099025
4-[5-pyridin-3-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 10021928
bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(4-(2-pyridin-4-ylethyl)pyridine)
CID 139199317
(1-acetyloxyethoxyamino)-oxo-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]azanium
CID 118244212
2-methoxy-5-[1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridine
CID 154177113
4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 10096122

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 10201726) is 4-[5-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-[5-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is YLMZYVZMVKJGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O4S/c17-16(18,19)15-9-14(10-1-3-12(4-2-10)23(24)25)22(21-15)11-5-7-13(8-6-11)28(20,26)27/h1-9H,(H2,20,26,27).
What are the key properties of 4-[5-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 412.35 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 10201726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).