4-ethyl-3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid

C19H16F3N3O4S — CID 60531720

IUPAC4-ethyl-3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1-n1cccn1
InChIInChI=1S/C19H16F3N3O4S/c1-2-12-4-5-13(18(26)27)10-17(12)30(28,29)24-15-11-14(19(20,21)22)6-7-16(15)25-9-3-8-23-25/h3-11,24H,2H2,1H3,(H,26,27)
InChIKeyPENAYWUBOBQMPO-UHFFFAOYSA-N
MW439.42 g/mol
LogP3.95
Rot. Bonds6

About 4-ethyl-3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid

4-ethyl-3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid (PubChem CID 60531720) has the molecular formula C19H16F3N3O4S and a molecular weight of 439.42 g/mol. Its IUPAC name is 4-ethyl-3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-ethyl-3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
PubChem CID60531720
Molecular FormulaC19H16F3N3O4S
Molecular Weight439.42 g/mol
Exact Mass439.08
IUPAC Name4-ethyl-3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1-n1cccn1
InChIInChI=1S/C19H16F3N3O4S/c1-2-12-4-5-13(18(26)27)10-17(12)30(28,29)24-15-11-14(19(20,21)22)6-7-16(15)25-9-3-8-23-25/h3-11,24H,2H2,1H3,(H,26,27)
InChIKeyPENAYWUBOBQMPO-UHFFFAOYSA-N
XLogP3.95
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-ethyl-3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid with MolForge

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Related Compounds

2-[[3-[1-(3-Methylbutyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid
CID 44605020
2-[[3-[1-(2-Methylpropyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid
CID 44605019
3-[[3-(1-Benzylpyrazol-4-yl)phenyl]sulfonylamino]benzoic acid
CID 44607511
4-[[3-(1-Benzylpyrazol-4-yl)phenyl]sulfonylamino]benzoic acid
CID 44607512
4-Fluoro-3-[(2-fluoro-6-pyrazol-1-ylphenyl)sulfamoyl]benzoic acid
CID 72114195
2-Methyl-3-[[1-(4-methylphenyl)pyrazol-4-yl]sulfonylamino]benzoic acid
CID 72127590
4-Methyl-3-[(4-methyl-1-phenylpyrazol-3-yl)sulfamoyl]benzoic acid
CID 72139402
4-[(2-Fluoro-6-pyrazol-1-ylphenyl)sulfamoyl]benzoic acid
CID 72139405
4-[4-[(4-Sulfamoylanilino)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid
CID 164614607
4-[(2E)-2-[[3-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid
CID 176508349
2-[(3-Fluoro-4-pyrazol-1-ylphenyl)sulfonylamino]-4-phenylbenzoic acid
CID 146601045
US12384753, Example 54
CID 167475451

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-ethyl-3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid (CID 60531720) is 4-ethyl-3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-ethyl-3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-ethyl-3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1-n1cccn1.
What is the InChIKey of 4-ethyl-3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
The InChIKey is PENAYWUBOBQMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O4S/c1-2-12-4-5-13(18(26)27)10-17(12)30(28,29)24-15-11-14(19(20,21)22)6-7-16(15)25-9-3-8-23-25/h3-11,24H,2H2,1H3,(H,26,27).
What are the key properties of 4-ethyl-3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
4-ethyl-3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid has a molecular weight of 439.42 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 60531720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).