1-(4-chlorophenyl)-N-[3-[2-(dimethylamino)ethylsulfamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C21H21ClF3N5O3S — CID 90935405

IUPAC1-(4-chlorophenyl)-N-[3-[2-(dimethylamino)ethylsulfamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCN(C)CCNS(=O)(=O)c1cccc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)c1
InChIInChI=1S/C21H21ClF3N5O3S/c1-29(2)11-10-27-34(32,33)17-5-3-4-15(12-17)28-20(31)18-13-26-30(19(18)21(23,24)25)16-8-6-14(22)7-9-16/h3-9,12-13,27H,10-11H2,1-2H3,(H,28,31)
InChIKeyRZJCULOUNKFEEW-UHFFFAOYSA-N
MW515.95 g/mol
LogP3.64
Rot. Bonds8

About 1-(4-chlorophenyl)-N-[3-[2-(dimethylamino)ethylsulfamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(4-chlorophenyl)-N-[3-[2-(dimethylamino)ethylsulfamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 90935405) has the molecular formula C21H21ClF3N5O3S and a molecular weight of 515.95 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[3-[2-(dimethylamino)ethylsulfamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[3-[2-(dimethylamino)ethylsulfamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID90935405
Molecular FormulaC21H21ClF3N5O3S
Molecular Weight515.95 g/mol
Exact Mass515.10
IUPAC Name1-(4-chlorophenyl)-N-[3-[2-(dimethylamino)ethylsulfamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCN(C)CCNS(=O)(=O)c1cccc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)c1
InChIInChI=1S/C21H21ClF3N5O3S/c1-29(2)11-10-27-34(32,33)17-5-3-4-15(12-17)28-20(31)18-13-26-30(19(18)21(23,24)25)16-8-6-14(22)7-9-16/h3-9,12-13,27H,10-11H2,1-2H3,(H,28,31)
InChIKeyRZJCULOUNKFEEW-UHFFFAOYSA-N
XLogP3.64
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.95
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[3-[2-(dimethylamino)ethylsulfamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[3-[2-(dimethylamino)ethylsulfamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 90935405) is 1-(4-chlorophenyl)-N-[3-[2-(dimethylamino)ethylsulfamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[3-[2-(dimethylamino)ethylsulfamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[3-[2-(dimethylamino)ethylsulfamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is CN(C)CCNS(=O)(=O)c1cccc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)c1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[3-[2-(dimethylamino)ethylsulfamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is RZJCULOUNKFEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N5O3S/c1-29(2)11-10-27-34(32,33)17-5-3-4-15(12-17)28-20(31)18-13-26-30(19(18)21(23,24)25)16-8-6-14(22)7-9-16/h3-9,12-13,27H,10-11H2,1-2H3,(H,28,31).
What are the key properties of 1-(4-chlorophenyl)-N-[3-[2-(dimethylamino)ethylsulfamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(4-chlorophenyl)-N-[3-[2-(dimethylamino)ethylsulfamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 515.95 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[3-[2-(dimethylamino)ethylsulfamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 90935405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).