2-[4-(4-chlorophenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]butanoic acid

C20H17ClF3N3O4S — CID 54115831

IUPAC2-[4-(4-chlorophenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]butanoic acid
SMILESCCC(C(=O)O)n1nc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C20H17ClF3N3O4S/c1-2-15(19(28)29)27-18(20(22,23)24)16(11-3-7-13(21)8-4-11)17(26-27)12-5-9-14(10-6-12)32(25,30)31/h3-10,15H,2H2,1H3,(H,28,29)(H2,25,30,31)
InChIKeyNKHCPBMACPUJGV-UHFFFAOYSA-N
MW487.89 g/mol
LogP4.57
Rot. Bonds6

About 2-[4-(4-chlorophenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]butanoic acid

2-[4-(4-chlorophenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]butanoic acid (PubChem CID 54115831) has the molecular formula C20H17ClF3N3O4S and a molecular weight of 487.89 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]butanoic acid
PubChem CID54115831
Molecular FormulaC20H17ClF3N3O4S
Molecular Weight487.89 g/mol
Exact Mass487.06
IUPAC Name2-[4-(4-chlorophenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]butanoic acid
SMILESCCC(C(=O)O)n1nc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C20H17ClF3N3O4S/c1-2-15(19(28)29)27-18(20(22,23)24)16(11-3-7-13(21)8-4-11)17(26-27)12-5-9-14(10-6-12)32(25,30)31/h3-10,15H,2H2,1H3,(H,28,29)(H2,25,30,31)
InChIKeyNKHCPBMACPUJGV-UHFFFAOYSA-N
XLogP4.57
TPSA115.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.89
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]butanoic acid
CID 54316485
2-[4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
CID 18914497
4-[1-methyl-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 19355442
4-[1-ethyl-4-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 19355919
4-[1-(3-hydroxypropyl)-4-phenyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 19355617
4-[4-(4-chlorophenyl)-5-ethyl-1H-pyrazol-3-yl]benzenesulfonamide
CID 19355219
4-[5-[chloro(difluoro)methyl]-4-(4-chlorophenyl)-1H-pyrazol-3-yl]benzenesulfonamide
CID 19355357
4-[4-(4-chlorophenyl)-5-(hydroxymethyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide
CID 70187985
4-(4-chlorophenyl)-1-(2-phenylethyl)-3-(4-sulfamoylphenyl)pyrazole-5-carboxylate
CID 18914556
4-[4-(4-chlorophenyl)-5-methyl-1-(2-phenylethyl)pyrazol-3-yl]benzenesulfonamide
CID 19355267
4-(4-chlorophenyl)-3-(4-sulfamoylphenyl)-1H-pyrazole-5-carboxamide
CID 19355558
4-[1-(4-chlorophenyl)-4-(2-cyclopropylacetyl)-5-methyl-2-(trifluoromethyl)pyrrol-3-yl]benzenesulfonamide
CID 86269910

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The IUPAC name of 2-[4-(4-chlorophenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]butanoic acid (CID 54115831) is 2-[4-(4-chlorophenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]butanoic acid.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The canonical SMILES for 2-[4-(4-chlorophenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]butanoic acid is CCC(C(=O)O)n1nc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(Cl)cc2)c1C(F)(F)F.
What is the InChIKey of 2-[4-(4-chlorophenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The InChIKey is NKHCPBMACPUJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O4S/c1-2-15(19(28)29)27-18(20(22,23)24)16(11-3-7-13(21)8-4-11)17(26-27)12-5-9-14(10-6-12)32(25,30)31/h3-10,15H,2H2,1H3,(H,28,29)(H2,25,30,31).
What are the key properties of 2-[4-(4-chlorophenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
2-[4-(4-chlorophenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]butanoic acid has a molecular weight of 487.89 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]butanoic acid is sourced from PubChem (CID 54115831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).