3-[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]benzoic acid

C17H11F3N2O3 — CID 11501139

IUPAC3-[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccn(-c3ccc(OC(F)(F)F)cc3)n2)c1
InChIInChI=1S/C17H11F3N2O3/c18-17(19,20)25-14-6-4-13(5-7-14)22-9-8-15(21-22)11-2-1-3-12(10-11)16(23)24/h1-10H,(H,23,24)
InChIKeyIBAYKEJRAARGBE-UHFFFAOYSA-N
MW348.28 g/mol
LogP4.14
Rot. Bonds4

About 3-[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]benzoic acid

3-[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]benzoic acid (PubChem CID 11501139) has the molecular formula C17H11F3N2O3 and a molecular weight of 348.28 g/mol. Its IUPAC name is 3-[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]benzoic acid
PubChem CID11501139
Molecular FormulaC17H11F3N2O3
Molecular Weight348.28 g/mol
Exact Mass348.07
IUPAC Name3-[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccn(-c3ccc(OC(F)(F)F)cc3)n2)c1
InChIInChI=1S/C17H11F3N2O3/c18-17(19,20)25-14-6-4-13(5-7-14)22-9-8-15(21-22)11-2-1-3-12(10-11)16(23)24/h1-10H,(H,23,24)
InChIKeyIBAYKEJRAARGBE-UHFFFAOYSA-N
XLogP4.14
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methoxyphenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
CID 750186
(2E)-3-(3-(1-benzofuran-2-yl)-1-phenyl-1H-pyrazol-4-yl)prop-2-enoic acid
CID 805325
3-(3-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 2377173
3-(3,4-dimethoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 882240
3-(3-Amino-4-methoxyphenyl)-1-phenylpyrazole-4-carboxylic acid
CID 1087054
1-benzyl-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxylic acid
CID 2608796
3-(4-Methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 788035
3-[1-[4-(2-Fluoro-5-methoxyphenyl)phenyl]triazol-4-yl]benzoic acid
CID 156834055
3-[1-[4-(3-Methoxyphenyl)phenyl]triazol-4-yl]benzoic acid
CID 156834056
2-[3-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]acetic acid
CID 3646870
1-(4-Methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 5169045
methyl 3-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylate
CID 740223

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]benzoic acid?
The IUPAC name of 3-[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]benzoic acid (CID 11501139) is 3-[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 3-[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]benzoic acid?
The canonical SMILES for 3-[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]benzoic acid is O=C(O)c1cccc(-c2ccn(-c3ccc(OC(F)(F)F)cc3)n2)c1.
What is the InChIKey of 3-[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]benzoic acid?
The InChIKey is IBAYKEJRAARGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O3/c18-17(19,20)25-14-6-4-13(5-7-14)22-9-8-15(21-22)11-2-1-3-12(10-11)16(23)24/h1-10H,(H,23,24).
What are the key properties of 3-[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]benzoic acid?
3-[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]benzoic acid has a molecular weight of 348.28 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 11501139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).