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

C18H14F3N3O4S — CID 18914460

IUPAC2-[4-phenyl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
SMILESNS(=O)(=O)c1ccc(-c2nn(CC(=O)O)c(C(F)(F)F)c2-c2ccccc2)cc1
InChIInChI=1S/C18H14F3N3O4S/c19-18(20,21)17-15(11-4-2-1-3-5-11)16(23-24(17)10-14(25)26)12-6-8-13(9-7-12)29(22,27)28/h1-9H,10H2,(H,25,26)(H2,22,27,28)
InChIKeyWRFLBRXITHJXNP-UHFFFAOYSA-N
MW425.39 g/mol
LogP2.97
Rot. Bonds5

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

2-[4-phenyl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid (PubChem CID 18914460) has the molecular formula C18H14F3N3O4S and a molecular weight of 425.39 g/mol. Its IUPAC name is 2-[4-phenyl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-phenyl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
PubChem CID18914460
Molecular FormulaC18H14F3N3O4S
Molecular Weight425.39 g/mol
Exact Mass425.07
IUPAC Name2-[4-phenyl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
SMILESNS(=O)(=O)c1ccc(-c2nn(CC(=O)O)c(C(F)(F)F)c2-c2ccccc2)cc1
InChIInChI=1S/C18H14F3N3O4S/c19-18(20,21)17-15(11-4-2-1-3-5-11)16(23-24(17)10-14(25)26)12-6-8-13(9-7-12)29(22,27)28/h1-9H,10H2,(H,25,26)(H2,22,27,28)
InChIKeyWRFLBRXITHJXNP-UHFFFAOYSA-N
XLogP2.97
TPSA115.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-phenyl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-phenyl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid (CID 18914460) is 2-[4-phenyl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-phenyl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-phenyl-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-c2ccccc2)cc1.
What is the InChIKey of 2-[4-phenyl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The InChIKey is WRFLBRXITHJXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O4S/c19-18(20,21)17-15(11-4-2-1-3-5-11)16(23-24(17)10-14(25)26)12-6-8-13(9-7-12)29(22,27)28/h1-9H,10H2,(H,25,26)(H2,22,27,28).
What are the key properties of 2-[4-phenyl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
2-[4-phenyl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid has a molecular weight of 425.39 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-phenyl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 18914460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).