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

C18H13F4N3O4S — CID 18914504

IUPAC2-[4-(4-fluorophenyl)-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(F)cc2)cc1
InChIInChI=1S/C18H13F4N3O4S/c19-12-5-1-10(2-6-12)15-16(11-3-7-13(8-4-11)30(23,28)29)24-25(9-14(26)27)17(15)18(20,21)22/h1-8H,9H2,(H,26,27)(H2,23,28,29)
InChIKeyKQBSMULLRZORDX-UHFFFAOYSA-N
MW443.38 g/mol
LogP3.11
Rot. Bonds5

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

2-[4-(4-fluorophenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid (PubChem CID 18914504) has the molecular formula C18H13F4N3O4S and a molecular weight of 443.38 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
PubChem CID18914504
Molecular FormulaC18H13F4N3O4S
Molecular Weight443.38 g/mol
Exact Mass443.06
IUPAC Name2-[4-(4-fluorophenyl)-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(F)cc2)cc1
InChIInChI=1S/C18H13F4N3O4S/c19-12-5-1-10(2-6-12)15-16(11-3-7-13(8-4-11)30(23,28)29)24-25(9-14(26)27)17(15)18(20,21)22/h1-8H,9H2,(H,26,27)(H2,23,28,29)
InChIKeyKQBSMULLRZORDX-UHFFFAOYSA-N
XLogP3.11
TPSA115.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.38
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-(4-fluorophenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(4-fluorophenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid (CID 18914504) is 2-[4-(4-fluorophenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(4-fluorophenyl)-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(F)cc2)cc1.
What is the InChIKey of 2-[4-(4-fluorophenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The InChIKey is KQBSMULLRZORDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N3O4S/c19-12-5-1-10(2-6-12)15-16(11-3-7-13(8-4-11)30(23,28)29)24-25(9-14(26)27)17(15)18(20,21)22/h1-8H,9H2,(H,26,27)(H2,23,28,29).
What are the key properties of 2-[4-(4-fluorophenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
2-[4-(4-fluorophenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid has a molecular weight of 443.38 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 18914504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).