2-[4-(2,4-dichlorophenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid

C18H12Cl2F3N3O4S — CID 18914533

IUPAC2-[4-(2,4-dichlorophenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
SMILESNS(=O)(=O)c1ccc(-c2nn(CC(=O)O)c(C(F)(F)F)c2-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C18H12Cl2F3N3O4S/c19-10-3-6-12(13(20)7-10)15-16(9-1-4-11(5-2-9)31(24,29)30)25-26(8-14(27)28)17(15)18(21,22)23/h1-7H,8H2,(H,27,28)(H2,24,29,30)
InChIKeyPTIUYDAWKNFHAU-UHFFFAOYSA-N
MW494.28 g/mol
LogP4.27
Rot. Bonds5

About 2-[4-(2,4-dichlorophenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid

2-[4-(2,4-dichlorophenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid (PubChem CID 18914533) has the molecular formula C18H12Cl2F3N3O4S and a molecular weight of 494.28 g/mol. Its IUPAC name is 2-[4-(2,4-dichlorophenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2,4-dichlorophenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
PubChem CID18914533
Molecular FormulaC18H12Cl2F3N3O4S
Molecular Weight494.28 g/mol
Exact Mass492.99
IUPAC Name2-[4-(2,4-dichlorophenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
SMILESNS(=O)(=O)c1ccc(-c2nn(CC(=O)O)c(C(F)(F)F)c2-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C18H12Cl2F3N3O4S/c19-10-3-6-12(13(20)7-10)15-16(9-1-4-11(5-2-9)31(24,29)30)25-26(8-14(27)28)17(15)18(21,22)23/h1-7H,8H2,(H,27,28)(H2,24,29,30)
InChIKeyPTIUYDAWKNFHAU-UHFFFAOYSA-N
XLogP4.27
TPSA115.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.28
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-Chlorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-(4-sulfamoylphenyl)acetic acid
CID 17816830
2-[4-(2,4-Dichlorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-(4-sulfamoylphenyl)acetic acid
CID 17816849
4-(2,4-Dichlorophenyl)-3-(4-methylsulfonylphenyl)-1-prop-2-enyl-5-(trifluoromethyl)pyrazole
CID 17817122
4-(2,4-Dichlorophenyl)-3-(4-methylsulfonylphenyl)-1-prop-2-ynyl-5-(trifluoromethyl)pyrazole
CID 17817143
2-[4-Phenyl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
CID 18914460
2-[4-(4-Chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
CID 18914497
2-[4-(4-Fluorophenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
CID 18914504
2-[4-(2-Methylphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
CID 18914511
2-[4-(3-Fluoro-4-methylphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
CID 18914513
2-[4-(4-Methylphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
CID 18914517
2-[3-(4-Methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
CID 18914546
2-[4-(4-Fluorophenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]acetic acid
CID 18914553

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dichlorophenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(2,4-dichlorophenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid (CID 18914533) is 2-[4-(2,4-dichlorophenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2,4-dichlorophenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2,4-dichlorophenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid is NS(=O)(=O)c1ccc(-c2nn(CC(=O)O)c(C(F)(F)F)c2-c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 2-[4-(2,4-dichlorophenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The InChIKey is PTIUYDAWKNFHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F3N3O4S/c19-10-3-6-12(13(20)7-10)15-16(9-1-4-11(5-2-9)31(24,29)30)25-26(8-14(27)28)17(15)18(21,22)23/h1-7H,8H2,(H,27,28)(H2,24,29,30).
What are the key properties of 2-[4-(2,4-dichlorophenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
2-[4-(2,4-dichlorophenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid has a molecular weight of 494.28 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dichlorophenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 18914533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).