3-amino-1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid

C13H12F3N3O4S — CID 174886144

IUPAC3-amino-1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)ccc1-n1cc(C(=O)O)c(N)n1
InChIInChI=1S/C13H12F3N3O4S/c1-2-24(22,23)10-5-7(13(14,15)16)3-4-9(10)19-6-8(12(20)21)11(17)18-19/h3-6H,2H2,1H3,(H2,17,18)(H,20,21)
InChIKeySOOBTECPOBIVBG-UHFFFAOYSA-N
MW363.32 g/mol
LogP1.97
Rot. Bonds4

About 3-amino-1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid

3-amino-1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid (PubChem CID 174886144) has the molecular formula C13H12F3N3O4S and a molecular weight of 363.32 g/mol. Its IUPAC name is 3-amino-1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
PubChem CID174886144
Molecular FormulaC13H12F3N3O4S
Molecular Weight363.32 g/mol
Exact Mass363.05
IUPAC Name3-amino-1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)ccc1-n1cc(C(=O)O)c(N)n1
InChIInChI=1S/C13H12F3N3O4S/c1-2-24(22,23)10-5-7(13(14,15)16)3-4-9(10)19-6-8(12(20)21)11(17)18-19/h3-6H,2H2,1H3,(H2,17,18)(H,20,21)
InChIKeySOOBTECPOBIVBG-UHFFFAOYSA-N
XLogP1.97
TPSA115.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)indazole
CID 72704062
2-ethylsulfonyl-1-fluoro-4-(trifluoromethyl)benzene
CID 157365281
[1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methanol
CID 129248810
2-methylsulfonyl-5-(trifluoromethyl)benzoic acid
CID 26598188
4-bromo-1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-N-methylpyrazol-5-amine
CID 134448216
N-[5-(1,1-difluoroethyl)-1-hydroxy-2-pyridinylidene]-2-ethylsulfonyl-4-(trifluoromethyl)benzamide
CID 118535362
ethyl 2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-3-methylimidazole-4-carboxylate
CID 129248575
1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-4-[6-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]triazole
CID 162569706
2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]pyrimidin-5-ol
CID 129119909
5-(1,1-difluoroethyl)-3-ethylsulfonylpyridine-2-carboxylic acid
CID 162442570
4-hydroxy-1-[2-methyl-5-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
CID 66477568
[2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methanol
CID 140939422

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
The IUPAC name of 3-amino-1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid (CID 174886144) is 3-amino-1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-amino-1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 3-amino-1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid is CCS(=O)(=O)c1cc(C(F)(F)F)ccc1-n1cc(C(=O)O)c(N)n1.
What is the InChIKey of 3-amino-1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
The InChIKey is SOOBTECPOBIVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O4S/c1-2-24(22,23)10-5-7(13(14,15)16)3-4-9(10)19-6-8(12(20)21)11(17)18-19/h3-6H,2H2,1H3,(H2,17,18)(H,20,21).
What are the key properties of 3-amino-1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
3-amino-1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid has a molecular weight of 363.32 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 174886144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).