4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid

C15H9F3N2O2S — CID 4736779

IUPAC4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1
InChIInChI=1S/C15H9F3N2O2S/c16-15(17,18)13-8-11(12-2-1-7-23-12)20(19-13)10-5-3-9(4-6-10)14(21)22/h1-8H,(H,21,22)
InChIKeyLUYKTVOYAOILTH-UHFFFAOYSA-N
MW338.31 g/mol
LogP4.32
Rot. Bonds3

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

4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid (PubChem CID 4736779) has the molecular formula C15H9F3N2O2S and a molecular weight of 338.31 g/mol. Its IUPAC name is 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
PubChem CID4736779
Molecular FormulaC15H9F3N2O2S
Molecular Weight338.31 g/mol
Exact Mass338.03
IUPAC Name4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1
InChIInChI=1S/C15H9F3N2O2S/c16-15(17,18)13-8-11(12-2-1-7-23-12)20(19-13)10-5-3-9(4-6-10)14(21)22/h1-8H,(H,21,22)
InChIKeyLUYKTVOYAOILTH-UHFFFAOYSA-N
XLogP4.32
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-phenyl-1H-thieno(2,3-c)pyrazole-5-carboxylic acid
CID 802154
1-(4-fluorophenyl)-3-methyl-1H-thieno(2,3-c)pyrazole-5-carboxylic acid
CID 2329100
5-(4-Methyl-3,5-diphenylpyrazol-1-yl)thiophene-2-carboxylic acid
CID 59179237
4-[2-(2-Carboxyethyl)-5-thiophen-2-ylpyrrol-1-yl]benzoic acid
CID 894375
4-[(2E)-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]hydrazinyl]benzoic acid
CID 9622394
3-Methyl-1-(4-methylphenyl)thieno[2,3-c]pyrazole-5-carboxylic acid
CID 674051
sodium 4-(5-(thiophen-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzoate
CID 23689184
1-(4-fluorophenyl)-3-(thiophen-2-yl)-1H-pyrazole-5-carboxylic acid
CID 812092
2-Phenyl-5-thiophen-2-yl-2H-pyrazole-3-carboxylic acid
CID 2769603
4-(5-p-tolyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzoic acid
CID 44427624
1-phenyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carboxylic acid
CID 7144596
3-methyl-1-[3-(trifluoromethyl)phenyl]-1H-thieno[2,3-c]pyrazole-5-carboxylic acid
CID 2341204

Frequently Asked Questions

What is the IUPAC name of 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid (CID 4736779) is 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1.
What is the InChIKey of 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The InChIKey is LUYKTVOYAOILTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N2O2S/c16-15(17,18)13-8-11(12-2-1-7-23-12)20(19-13)10-5-3-9(4-6-10)14(21)22/h1-8H,(H,21,22).
What are the key properties of 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid has a molecular weight of 338.31 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 4736779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).