1-(1-ethylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea

C20H20F3N5O3S — CID 90145410

IUPAC1-(1-ethylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea
SMILESCCn1ccc(NC(=O)Nc2cc(S(=O)(=O)NCC(F)(F)F)ccc2-c2ccccc2)n1
InChIInChI=1S/C20H20F3N5O3S/c1-2-28-11-10-18(27-28)26-19(29)25-17-12-15(32(30,31)24-13-20(21,22)23)8-9-16(17)14-6-4-3-5-7-14/h3-12,24H,2,13H2,1H3,(H2,25,26,27,29)
InChIKeyIZECMOQOLIQZCT-UHFFFAOYSA-N
MW467.47 g/mol
LogP4.05
Rot. Bonds7

About 1-(1-ethylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea

1-(1-ethylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea (PubChem CID 90145410) has the molecular formula C20H20F3N5O3S and a molecular weight of 467.47 g/mol. Its IUPAC name is 1-(1-ethylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea.

Molecular Properties

Compound Name1-(1-ethylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea
PubChem CID90145410
Molecular FormulaC20H20F3N5O3S
Molecular Weight467.47 g/mol
Exact Mass467.12
IUPAC Name1-(1-ethylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea
SMILESCCn1ccc(NC(=O)Nc2cc(S(=O)(=O)NCC(F)(F)F)ccc2-c2ccccc2)n1
InChIInChI=1S/C20H20F3N5O3S/c1-2-28-11-10-18(27-28)26-19(29)25-17-12-15(32(30,31)24-13-20(21,22)23)8-9-16(17)14-6-4-3-5-7-14/h3-12,24H,2,13H2,1H3,(H2,25,26,27,29)
InChIKeyIZECMOQOLIQZCT-UHFFFAOYSA-N
XLogP4.05
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-Phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)urea
CID 90101618
1-(1,5-Dimethylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea
CID 90145405
1-(1-Methylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea
CID 90145460
1-(2,5-Dimethylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea
CID 90145413
1-[4-(4-Fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-(4-methylphenyl)sulfonylurea
CID 2810696
N-[4-[(2-methylpyrazol-3-yl)sulfamoyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 2808821
1-(2,4-Difluorophenyl)-3-[5-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)phenyl]urea
CID 4349269
1-(2-Methylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea
CID 90101869
1-[2,4-Dimethyl-6-(trifluoromethyl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea
CID 134258230
N-[2-[4-(aminomethyl)phenyl]-5-(2-fluoro-4-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-1-carboxamide
CID 140427988
N-[2-(2-fluoro-4-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-1-carboxamide
CID 142060164
N-[2-(2-fluoro-4-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-1-carboxamide
CID 142060179

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea?
The IUPAC name of 1-(1-ethylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea (CID 90145410) is 1-(1-ethylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea.
What is the SMILES notation for 1-(1-ethylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea?
The canonical SMILES for 1-(1-ethylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea is CCn1ccc(NC(=O)Nc2cc(S(=O)(=O)NCC(F)(F)F)ccc2-c2ccccc2)n1.
What is the InChIKey of 1-(1-ethylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea?
The InChIKey is IZECMOQOLIQZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O3S/c1-2-28-11-10-18(27-28)26-19(29)25-17-12-15(32(30,31)24-13-20(21,22)23)8-9-16(17)14-6-4-3-5-7-14/h3-12,24H,2,13H2,1H3,(H2,25,26,27,29).
What are the key properties of 1-(1-ethylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea?
1-(1-ethylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea has a molecular weight of 467.47 g/mol, XLogP of 4.05, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea is sourced from PubChem (CID 90145410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).