2-[1-(5-methyl-1-phenylpyrazol-4-yl)ethylsulfamoyl]-4-(trifluoromethyl)benzoic acid

C20H18F3N3O4S — CID 166377661

IUPAC2-[1-(5-methyl-1-phenylpyrazol-4-yl)ethylsulfamoyl]-4-(trifluoromethyl)benzoic acid
SMILESCc1c(C(C)NS(=O)(=O)c2cc(C(F)(F)F)ccc2C(=O)O)cnn1-c1ccccc1
InChIInChI=1S/C20H18F3N3O4S/c1-12(17-11-24-26(13(17)2)15-6-4-3-5-7-15)25-31(29,30)18-10-14(20(21,22)23)8-9-16(18)19(27)28/h3-12,25H,1-2H3,(H,27,28)
InChIKeyDIWDOFWFIAMVOO-UHFFFAOYSA-N
MW453.44 g/mol
LogP3.94
Rot. Bonds6

About 2-[1-(5-methyl-1-phenylpyrazol-4-yl)ethylsulfamoyl]-4-(trifluoromethyl)benzoic acid

2-[1-(5-methyl-1-phenylpyrazol-4-yl)ethylsulfamoyl]-4-(trifluoromethyl)benzoic acid (PubChem CID 166377661) has the molecular formula C20H18F3N3O4S and a molecular weight of 453.44 g/mol. Its IUPAC name is 2-[1-(5-methyl-1-phenylpyrazol-4-yl)ethylsulfamoyl]-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[1-(5-methyl-1-phenylpyrazol-4-yl)ethylsulfamoyl]-4-(trifluoromethyl)benzoic acid
PubChem CID166377661
Molecular FormulaC20H18F3N3O4S
Molecular Weight453.44 g/mol
Exact Mass453.10
IUPAC Name2-[1-(5-methyl-1-phenylpyrazol-4-yl)ethylsulfamoyl]-4-(trifluoromethyl)benzoic acid
SMILESCc1c(C(C)NS(=O)(=O)c2cc(C(F)(F)F)ccc2C(=O)O)cnn1-c1ccccc1
InChIInChI=1S/C20H18F3N3O4S/c1-12(17-11-24-26(13(17)2)15-6-4-3-5-7-15)25-31(29,30)18-10-14(20(21,22)23)8-9-16(18)19(27)28/h3-12,25H,1-2H3,(H,27,28)
InChIKeyDIWDOFWFIAMVOO-UHFFFAOYSA-N
XLogP3.94
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-methyl-1-phenylpyrazol-4-yl)ethylsulfamoyl]-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[1-(5-methyl-1-phenylpyrazol-4-yl)ethylsulfamoyl]-4-(trifluoromethyl)benzoic acid (CID 166377661) is 2-[1-(5-methyl-1-phenylpyrazol-4-yl)ethylsulfamoyl]-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[1-(5-methyl-1-phenylpyrazol-4-yl)ethylsulfamoyl]-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[1-(5-methyl-1-phenylpyrazol-4-yl)ethylsulfamoyl]-4-(trifluoromethyl)benzoic acid is Cc1c(C(C)NS(=O)(=O)c2cc(C(F)(F)F)ccc2C(=O)O)cnn1-c1ccccc1.
What is the InChIKey of 2-[1-(5-methyl-1-phenylpyrazol-4-yl)ethylsulfamoyl]-4-(trifluoromethyl)benzoic acid?
The InChIKey is DIWDOFWFIAMVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O4S/c1-12(17-11-24-26(13(17)2)15-6-4-3-5-7-15)25-31(29,30)18-10-14(20(21,22)23)8-9-16(18)19(27)28/h3-12,25H,1-2H3,(H,27,28).
What are the key properties of 2-[1-(5-methyl-1-phenylpyrazol-4-yl)ethylsulfamoyl]-4-(trifluoromethyl)benzoic acid?
2-[1-(5-methyl-1-phenylpyrazol-4-yl)ethylsulfamoyl]-4-(trifluoromethyl)benzoic acid has a molecular weight of 453.44 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-methyl-1-phenylpyrazol-4-yl)ethylsulfamoyl]-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 166377661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).