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

C14H14F3N3O4S — CID 132972483

IUPAC3-[[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]sulfamoyl]-2-methylbenzoic acid
SMILESCCn1ncc(NS(=O)(=O)c2cccc(C(=O)O)c2C)c1C(F)(F)F
InChIInChI=1S/C14H14F3N3O4S/c1-3-20-12(14(15,16)17)10(7-18-20)19-25(23,24)11-6-4-5-9(8(11)2)13(21)22/h4-7,19H,3H2,1-2H3,(H,21,22)
InChIKeyLPTYYZCMOLCBJL-UHFFFAOYSA-N
MW377.34 g/mol
LogP2.73
Rot. Bonds5

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

3-[[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]sulfamoyl]-2-methylbenzoic acid (PubChem CID 132972483) has the molecular formula C14H14F3N3O4S and a molecular weight of 377.34 g/mol. Its IUPAC name is 3-[[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]sulfamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]sulfamoyl]-2-methylbenzoic acid
PubChem CID132972483
Molecular FormulaC14H14F3N3O4S
Molecular Weight377.34 g/mol
Exact Mass377.07
IUPAC Name3-[[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]sulfamoyl]-2-methylbenzoic acid
SMILESCCn1ncc(NS(=O)(=O)c2cccc(C(=O)O)c2C)c1C(F)(F)F
InChIInChI=1S/C14H14F3N3O4S/c1-3-20-12(14(15,16)17)10(7-18-20)19-25(23,24)11-6-4-5-9(8(11)2)13(21)22/h4-7,19H,3H2,1-2H3,(H,21,22)
InChIKeyLPTYYZCMOLCBJL-UHFFFAOYSA-N
XLogP2.73
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.34
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1-ethylpyrazol-4-yl)sulfamoyl]-2-methylbenzoic acid
CID 63744322
3-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-methylbenzoic acid
CID 19624663
2-methyl-3-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]benzoic acid
CID 61275775
2-methyl-3-(pyridin-3-ylsulfamoyl)benzoic acid
CID 63742304
3-[(4-bromophenyl)sulfamoyl]-2-methylbenzoic acid
CID 63743640
2-[[2-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 12017862
2-methyl-3-[(4-pyrimidin-5-ylphenyl)sulfamoyl]benzoic acid
CID 167764712
3-(isoquinolin-5-ylsulfonylamino)-2-methylbenzoic acid
CID 131962177
3-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]-2-methylbenzoic acid
CID 66186486
3-(cyanomethylsulfamoyl)-2-methylbenzoic acid
CID 63743988
5-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid
CID 51113768
2-methyl-3-(piperidin-1-ylsulfamoyl)benzoic acid
CID 83005826

Frequently Asked Questions

What is the IUPAC name of 3-[[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]sulfamoyl]-2-methylbenzoic acid?
The IUPAC name of 3-[[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]sulfamoyl]-2-methylbenzoic acid (CID 132972483) is 3-[[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]sulfamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]sulfamoyl]-2-methylbenzoic acid?
The canonical SMILES for 3-[[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]sulfamoyl]-2-methylbenzoic acid is CCn1ncc(NS(=O)(=O)c2cccc(C(=O)O)c2C)c1C(F)(F)F.
What is the InChIKey of 3-[[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]sulfamoyl]-2-methylbenzoic acid?
The InChIKey is LPTYYZCMOLCBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O4S/c1-3-20-12(14(15,16)17)10(7-18-20)19-25(23,24)11-6-4-5-9(8(11)2)13(21)22/h4-7,19H,3H2,1-2H3,(H,21,22).
What are the key properties of 3-[[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]sulfamoyl]-2-methylbenzoic acid?
3-[[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]sulfamoyl]-2-methylbenzoic acid has a molecular weight of 377.34 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]sulfamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 132972483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).