3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoic acid

C24H15Cl2F3N2O3 — CID 59240501

IUPAC3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)c1
InChIInChI=1S/C24H15Cl2F3N2O3/c25-19-5-2-6-20(26)22(19)31-17(12-21(30-31)24(27,28)29)13-34-18-9-7-14(8-10-18)15-3-1-4-16(11-15)23(32)33/h1-12H,13H2,(H,32,33)
InChIKeyGSQDQEAIPIYBSI-UHFFFAOYSA-N
MW507.30 g/mol
LogP7.14
Rot. Bonds6

About 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoic acid

3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoic acid (PubChem CID 59240501) has the molecular formula C24H15Cl2F3N2O3 and a molecular weight of 507.30 g/mol. Its IUPAC name is 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoic acid
PubChem CID59240501
Molecular FormulaC24H15Cl2F3N2O3
Molecular Weight507.30 g/mol
Exact Mass506.04
IUPAC Name3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)c1
InChIInChI=1S/C24H15Cl2F3N2O3/c25-19-5-2-6-20(26)22(19)31-17(12-21(30-31)24(27,28)29)13-34-18-9-7-14(8-10-18)15-3-1-4-16(11-15)23(32)33/h1-12H,13H2,(H,32,33)
InChIKeyGSQDQEAIPIYBSI-UHFFFAOYSA-N
XLogP7.14
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.30
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
CID 57652736
3-[(E)-2-[2-chloro-4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid
CID 118722187
5-[4-(2,4-Dichlorophenyl)phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylic acid
CID 44311427
5-[4-(2,4-Dichlorophenyl)phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylic acid
CID 44311426
5-(2'',4''-Dichloro-biphenyl-4-yl)-1-(4-trifluoromethoxy-phenyl)-1H-pyrazole-3-carboxylic acid
CID 44311661
3-[[4-[[4-(2,6-dichlorophenyl)-1-propan-2-ylpyrazol-5-yl]methoxy]-N-methyl-2-(trifluoromethyl)anilino]methyl]benzoic acid
CID 171344037
3-(2,4-Dichloro-5-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 3769052
3-(2,4-Dichloro-5-fluorophenyl)-1-(2-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 3805567
2-[[4-(4-Chlorophenyl)-2,5-diphenylpyrazol-3-yl]methoxy]benzoyl fluoride
CID 11698710
4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-(trifluoromethyl)benzoic acid
CID 23624289
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoic acid?
The IUPAC name of 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoic acid (CID 59240501) is 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoic acid.
What is the SMILES notation for 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoic acid?
The canonical SMILES for 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoic acid is O=C(O)c1cccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)c1.
What is the InChIKey of 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoic acid?
The InChIKey is GSQDQEAIPIYBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl2F3N2O3/c25-19-5-2-6-20(26)22(19)31-17(12-21(30-31)24(27,28)29)13-34-18-9-7-14(8-10-18)15-3-1-4-16(11-15)23(32)33/h1-12H,13H2,(H,32,33).
What are the key properties of 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoic acid?
3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoic acid has a molecular weight of 507.30 g/mol, XLogP of 7.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoic acid is sourced from PubChem (CID 59240501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).