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

C21H22F3N5O3S — CID 90101618

IUPAC1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)urea
SMILESCC(C)n1ccc(NC(=O)Nc2cc(S(=O)(=O)NCC(F)(F)F)ccc2-c2ccccc2)n1
InChIInChI=1S/C21H22F3N5O3S/c1-14(2)29-11-10-19(28-29)27-20(30)26-18-12-16(33(31,32)25-13-21(22,23)24)8-9-17(18)15-6-4-3-5-7-15/h3-12,14,25H,13H2,1-2H3,(H2,26,27,28,30)
InChIKeyBNPRGPWQMIYDKK-UHFFFAOYSA-N
MW481.50 g/mol
LogP4.62
Rot. Bonds7

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

1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)urea (PubChem CID 90101618) has the molecular formula C21H22F3N5O3S and a molecular weight of 481.50 g/mol. Its IUPAC name is 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)urea.

Molecular Properties

Compound Name1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)urea
PubChem CID90101618
Molecular FormulaC21H22F3N5O3S
Molecular Weight481.50 g/mol
Exact Mass481.14
IUPAC Name1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)urea
SMILESCC(C)n1ccc(NC(=O)Nc2cc(S(=O)(=O)NCC(F)(F)F)ccc2-c2ccccc2)n1
InChIInChI=1S/C21H22F3N5O3S/c1-14(2)29-11-10-19(28-29)27-20(30)26-18-12-16(33(31,32)25-13-21(22,23)24)8-9-17(18)15-6-4-3-5-7-15/h3-12,14,25H,13H2,1-2H3,(H2,26,27,28,30)
InChIKeyBNPRGPWQMIYDKK-UHFFFAOYSA-N
XLogP4.62
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,5-Dimethylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea
CID 90145405
1-(1-Ethylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea
CID 90145410
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
Spc 5002
CID 128886
2-[benzenesulfonyl-(2-propan-2-ylpyrazol-3-yl)amino]-N-(4-propan-2-ylphenyl)acetamide
CID 16250467
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
1-[2-(3-Cyanophenyl)-4-fluoro-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea
CID 137509986
N-[2-[4-(aminomethyl)phenyl]-5-(2-fluoro-4-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-1-carboxamide
CID 140427988

Frequently Asked Questions

What is the IUPAC name of 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)urea?
The IUPAC name of 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)urea (CID 90101618) is 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)urea.
What is the SMILES notation for 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)urea?
The canonical SMILES for 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)urea is CC(C)n1ccc(NC(=O)Nc2cc(S(=O)(=O)NCC(F)(F)F)ccc2-c2ccccc2)n1.
What is the InChIKey of 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)urea?
The InChIKey is BNPRGPWQMIYDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O3S/c1-14(2)29-11-10-19(28-29)27-20(30)26-18-12-16(33(31,32)25-13-21(22,23)24)8-9-17(18)15-6-4-3-5-7-15/h3-12,14,25H,13H2,1-2H3,(H2,26,27,28,30).
What are the key properties of 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)urea?
1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)urea has a molecular weight of 481.50 g/mol, XLogP of 4.62, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)urea is sourced from PubChem (CID 90101618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).