3-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-5-fluorobenzoic acid

C24H15ClF4N2O3 — CID 59240265

IUPAC3-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)cc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)c1
InChIInChI=1S/C24H15ClF4N2O3/c25-20-3-1-2-4-21(20)31-18(12-22(30-31)24(27,28)29)13-34-19-7-5-14(6-8-19)15-9-16(23(32)33)11-17(26)10-15/h1-12H,13H2,(H,32,33)
InChIKeyBDASIOWUSUVOER-UHFFFAOYSA-N
MW490.84 g/mol
LogP6.63
Rot. Bonds6

About 3-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-5-fluorobenzoic acid

3-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-5-fluorobenzoic acid (PubChem CID 59240265) has the molecular formula C24H15ClF4N2O3 and a molecular weight of 490.84 g/mol. Its IUPAC name is 3-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-5-fluorobenzoic acid
PubChem CID59240265
Molecular FormulaC24H15ClF4N2O3
Molecular Weight490.84 g/mol
Exact Mass490.07
IUPAC Name3-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)cc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)c1
InChIInChI=1S/C24H15ClF4N2O3/c25-20-3-1-2-4-21(20)31-18(12-22(30-31)24(27,28)29)13-34-19-7-5-14(6-8-19)15-9-16(23(32)33)11-17(26)10-15/h1-12H,13H2,(H,32,33)
InChIKeyBDASIOWUSUVOER-UHFFFAOYSA-N
XLogP6.63
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.84
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(E)-2-[2-chloro-4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid
CID 118722187
5-(2'',4''-Dichloro-biphenyl-4-yl)-1-(4-trifluoromethoxy-phenyl)-1H-pyrazole-3-carboxylic acid
CID 44311661
2-[[4-(4-Chlorophenyl)-2,5-diphenylpyrazol-3-yl]methoxy]benzoyl fluoride
CID 11698710
4-[[4-[[2-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-3-yl]methoxy]-N,2-dimethylanilino]methyl]-2-(trifluoromethyl)benzoic acid
CID 24779937
3-[[4-[[2-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-3-yl]methoxy]-N,2-dimethylanilino]methyl]-5-(trifluoromethyl)benzoic acid
CID 24779938
5-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-2-fluorobenzoic acid
CID 24779940
3-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-4-fluorobenzoic acid
CID 24780079
[Rac]-4-{[2-(4-chloro-phenyl)-5,6-difluoro-2h-indazol-3-yl]-cyclohexyl-methoxy}-3,5-dimethyl-benzoic acid
CID 45111060
3-(4-((1-(4-Chlorophenyl)-3-methyl-1h-pyrazol-5-yl)methoxy)-3,5-difluorophenyl)-2-methylpropanoic acid
CID 45275358
3-[4-[[2-(4-Chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]butanoic acid
CID 45380739
3-[4-[[2-(4-Chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2,2-dimethylpropanoic acid
CID 45380939
(2S)-3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
CID 45380941

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-5-fluorobenzoic acid?
The IUPAC name of 3-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-5-fluorobenzoic acid (CID 59240265) is 3-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-5-fluorobenzoic acid.
What is the SMILES notation for 3-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-5-fluorobenzoic acid?
The canonical SMILES for 3-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-5-fluorobenzoic acid is O=C(O)c1cc(F)cc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)c1.
What is the InChIKey of 3-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-5-fluorobenzoic acid?
The InChIKey is BDASIOWUSUVOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF4N2O3/c25-20-3-1-2-4-21(20)31-18(12-22(30-31)24(27,28)29)13-34-19-7-5-14(6-8-19)15-9-16(23(32)33)11-17(26)10-15/h1-12H,13H2,(H,32,33).
What are the key properties of 3-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-5-fluorobenzoic acid?
3-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-5-fluorobenzoic acid has a molecular weight of 490.84 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-5-fluorobenzoic acid is sourced from PubChem (CID 59240265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).