4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-(2-phosphanylcyclobuten-1-yl)butanamide

C24H22F3N4O4PS — CID 71056013

IUPAC4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-(2-phosphanylcyclobuten-1-yl)butanamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C(=O)CCC(=O)NC3=C(P)CC3)c2-c2ccccc2)cc1
InChIInChI=1S/C24H22F3N4O4PS/c25-24(26,27)23-21(18(32)11-13-20(33)29-17-10-12-19(17)36)22(14-4-2-1-3-5-14)31(30-23)15-6-8-16(9-7-15)37(28,34)35/h1-9H,10-13,36H2,(H,29,33)(H2,28,34,35)
InChIKeyHRWXLYMKEFKLGN-UHFFFAOYSA-N
MW550.50 g/mol
LogP4.17
Rot. Bonds8

About 4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-(2-phosphanylcyclobuten-1-yl)butanamide

4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-(2-phosphanylcyclobuten-1-yl)butanamide (PubChem CID 71056013) has the molecular formula C24H22F3N4O4PS and a molecular weight of 550.50 g/mol. Its IUPAC name is 4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-(2-phosphanylcyclobuten-1-yl)butanamide.

Molecular Properties

Compound Name4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-(2-phosphanylcyclobuten-1-yl)butanamide
PubChem CID71056013
Molecular FormulaC24H22F3N4O4PS
Molecular Weight550.50 g/mol
Exact Mass550.11
IUPAC Name4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-(2-phosphanylcyclobuten-1-yl)butanamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C(=O)CCC(=O)NC3=C(P)CC3)c2-c2ccccc2)cc1
InChIInChI=1S/C24H22F3N4O4PS/c25-24(26,27)23-21(18(32)11-13-20(33)29-17-10-12-19(17)36)22(14-4-2-1-3-5-14)31(30-23)15-6-8-16(9-7-15)37(28,34)35/h1-9H,10-13,36H2,(H,29,33)(H2,28,34,35)
InChIKeyHRWXLYMKEFKLGN-UHFFFAOYSA-N
XLogP4.17
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.50
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-(2-phosphanylcyclobuten-1-yl)butanamide?
The IUPAC name of 4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-(2-phosphanylcyclobuten-1-yl)butanamide (CID 71056013) is 4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-(2-phosphanylcyclobuten-1-yl)butanamide.
What is the SMILES notation for 4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-(2-phosphanylcyclobuten-1-yl)butanamide?
The canonical SMILES for 4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-(2-phosphanylcyclobuten-1-yl)butanamide is NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C(=O)CCC(=O)NC3=C(P)CC3)c2-c2ccccc2)cc1.
What is the InChIKey of 4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-(2-phosphanylcyclobuten-1-yl)butanamide?
The InChIKey is HRWXLYMKEFKLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N4O4PS/c25-24(26,27)23-21(18(32)11-13-20(33)29-17-10-12-19(17)36)22(14-4-2-1-3-5-14)31(30-23)15-6-8-16(9-7-15)37(28,34)35/h1-9H,10-13,36H2,(H,29,33)(H2,28,34,35).
What are the key properties of 4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-(2-phosphanylcyclobuten-1-yl)butanamide?
4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-(2-phosphanylcyclobuten-1-yl)butanamide has a molecular weight of 550.50 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-(2-phosphanylcyclobuten-1-yl)butanamide is sourced from PubChem (CID 71056013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).