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

C18H14F3N3O4S — CID 44537992

IUPAC2-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetic acid
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CC(=O)O)cc2)cc1
InChIInChI=1S/C18H14F3N3O4S/c19-18(20,21)16-10-15(12-3-1-11(2-4-12)9-17(25)26)24(23-16)13-5-7-14(8-6-13)29(22,27)28/h1-8,10H,9H2,(H,25,26)(H2,22,27,28)
InChIKeyYCYGZTICSDRPAA-UHFFFAOYSA-N
MW425.39 g/mol
LogP2.83
Rot. Bonds5

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

2-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetic acid (PubChem CID 44537992) has the molecular formula C18H14F3N3O4S and a molecular weight of 425.39 g/mol. Its IUPAC name is 2-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetic acid
PubChem CID44537992
Molecular FormulaC18H14F3N3O4S
Molecular Weight425.39 g/mol
Exact Mass425.07
IUPAC Name2-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetic acid
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CC(=O)O)cc2)cc1
InChIInChI=1S/C18H14F3N3O4S/c19-18(20,21)16-10-15(12-3-1-11(2-4-12)9-17(25)26)24(23-16)13-5-7-14(8-6-13)29(22,27)28/h1-8,10H,9H2,(H,25,26)(H2,22,27,28)
InChIKeyYCYGZTICSDRPAA-UHFFFAOYSA-N
XLogP2.83
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 ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetic acid (CID 44537992) is 2-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetic acid is NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CC(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetic acid?
The InChIKey is YCYGZTICSDRPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O4S/c19-18(20,21)16-10-15(12-3-1-11(2-4-12)9-17(25)26)24(23-16)13-5-7-14(8-6-13)29(22,27)28/h1-8,10H,9H2,(H,25,26)(H2,22,27,28).
What are the key properties of 2-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetic acid?
2-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetic acid has a molecular weight of 425.39 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetic acid is sourced from PubChem (CID 44537992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).