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

C20H20F3N5O3S — CID 90145413

IUPAC1-(2,5-dimethylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea
SMILESCc1cc(NC(=O)Nc2cc(S(=O)(=O)NCC(F)(F)F)ccc2-c2ccccc2)n(C)n1
InChIInChI=1S/C20H20F3N5O3S/c1-13-10-18(28(2)27-13)26-19(29)25-17-11-15(32(30,31)24-12-20(21,22)23)8-9-16(17)14-6-4-3-5-7-14/h3-11,24H,12H2,1-2H3,(H2,25,26,29)
InChIKeyLYEKYZJMVAGLGV-UHFFFAOYSA-N
MW467.47 g/mol
LogP3.88
Rot. Bonds6

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

1-(2,5-dimethylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea (PubChem CID 90145413) has the molecular formula C20H20F3N5O3S and a molecular weight of 467.47 g/mol. Its IUPAC name is 1-(2,5-dimethylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea.

Molecular Properties

Compound Name1-(2,5-dimethylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea
PubChem CID90145413
Molecular FormulaC20H20F3N5O3S
Molecular Weight467.47 g/mol
Exact Mass467.12
IUPAC Name1-(2,5-dimethylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea
SMILESCc1cc(NC(=O)Nc2cc(S(=O)(=O)NCC(F)(F)F)ccc2-c2ccccc2)n(C)n1
InChIInChI=1S/C20H20F3N5O3S/c1-13-10-18(28(2)27-13)26-19(29)25-17-11-15(32(30,31)24-12-20(21,22)23)8-9-16(17)14-6-4-3-5-7-14/h3-11,24H,12H2,1-2H3,(H2,25,26,29)
InChIKeyLYEKYZJMVAGLGV-UHFFFAOYSA-N
XLogP3.88
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea?
The IUPAC name of 1-(2,5-dimethylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea (CID 90145413) is 1-(2,5-dimethylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea.
What is the SMILES notation for 1-(2,5-dimethylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea?
The canonical SMILES for 1-(2,5-dimethylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea is Cc1cc(NC(=O)Nc2cc(S(=O)(=O)NCC(F)(F)F)ccc2-c2ccccc2)n(C)n1.
What is the InChIKey of 1-(2,5-dimethylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea?
The InChIKey is LYEKYZJMVAGLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O3S/c1-13-10-18(28(2)27-13)26-19(29)25-17-11-15(32(30,31)24-12-20(21,22)23)8-9-16(17)14-6-4-3-5-7-14/h3-11,24H,12H2,1-2H3,(H2,25,26,29).
What are the key properties of 1-(2,5-dimethylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea?
1-(2,5-dimethylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea has a molecular weight of 467.47 g/mol, XLogP of 3.88, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea is sourced from PubChem (CID 90145413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).