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

C19H16F3N3O4S — CID 18914517

IUPAC2-[4-(4-methylphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
SMILESCc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)nn(CC(=O)O)c2C(F)(F)F)cc1
InChIInChI=1S/C19H16F3N3O4S/c1-11-2-4-12(5-3-11)16-17(13-6-8-14(9-7-13)30(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)
InChIKeyXEVAXFCHJIAHEC-UHFFFAOYSA-N
MW439.42 g/mol
LogP3.28
Rot. Bonds5

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

2-[4-(4-methylphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid (PubChem CID 18914517) has the molecular formula C19H16F3N3O4S and a molecular weight of 439.42 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
PubChem CID18914517
Molecular FormulaC19H16F3N3O4S
Molecular Weight439.42 g/mol
Exact Mass439.08
IUPAC Name2-[4-(4-methylphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
SMILESCc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)nn(CC(=O)O)c2C(F)(F)F)cc1
InChIInChI=1S/C19H16F3N3O4S/c1-11-2-4-12(5-3-11)16-17(13-6-8-14(9-7-13)30(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)
InChIKeyXEVAXFCHJIAHEC-UHFFFAOYSA-N
XLogP3.28
TPSA115.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(4-methylphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid (CID 18914517) is 2-[4-(4-methylphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-methylphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(4-methylphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid is Cc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)nn(CC(=O)O)c2C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(4-methylphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The InChIKey is XEVAXFCHJIAHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O4S/c1-11-2-4-12(5-3-11)16-17(13-6-8-14(9-7-13)30(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-methylphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
2-[4-(4-methylphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid has a molecular weight of 439.42 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 18914517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).