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

C19H16F3N3O4S2 — CID 18914565

IUPAC2-[4-(4-methylsulfanylphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
SMILESCSc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)nn(CC(=O)O)c2C(F)(F)F)cc1
InChIInChI=1S/C19H16F3N3O4S2/c1-30-13-6-2-11(3-7-13)16-17(12-4-8-14(9-5-12)31(23,28)29)24-25(10-15(26)27)18(16)19(20,21)22/h2-9H,10H2,1H3,(H,26,27)(H2,23,28,29)
InChIKeyHFXUQZHFPZWAIZ-UHFFFAOYSA-N
MW471.48 g/mol
LogP3.69
Rot. Bonds6

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

2-[4-(4-methylsulfanylphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid (PubChem CID 18914565) has the molecular formula C19H16F3N3O4S2 and a molecular weight of 471.48 g/mol. Its IUPAC name is 2-[4-(4-methylsulfanylphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-methylsulfanylphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
PubChem CID18914565
Molecular FormulaC19H16F3N3O4S2
Molecular Weight471.48 g/mol
Exact Mass471.05
IUPAC Name2-[4-(4-methylsulfanylphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
SMILESCSc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)nn(CC(=O)O)c2C(F)(F)F)cc1
InChIInChI=1S/C19H16F3N3O4S2/c1-30-13-6-2-11(3-7-13)16-17(12-4-8-14(9-5-12)31(23,28)29)24-25(10-15(26)27)18(16)19(20,21)22/h2-9H,10H2,1H3,(H,26,27)(H2,23,28,29)
InChIKeyHFXUQZHFPZWAIZ-UHFFFAOYSA-N
XLogP3.69
TPSA115.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylsulfanylphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(4-methylsulfanylphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid (CID 18914565) is 2-[4-(4-methylsulfanylphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-methylsulfanylphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(4-methylsulfanylphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid is CSc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)nn(CC(=O)O)c2C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(4-methylsulfanylphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The InChIKey is HFXUQZHFPZWAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O4S2/c1-30-13-6-2-11(3-7-13)16-17(12-4-8-14(9-5-12)31(23,28)29)24-25(10-15(26)27)18(16)19(20,21)22/h2-9H,10H2,1H3,(H,26,27)(H2,23,28,29).
What are the key properties of 2-[4-(4-methylsulfanylphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
2-[4-(4-methylsulfanylphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid has a molecular weight of 471.48 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylsulfanylphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 18914565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).