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

C24H14Cl3F3N2O3 — CID 59240065

IUPAC3-chloro-4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)c(Cl)c1
InChIInChI=1S/C24H14Cl3F3N2O3/c25-18-2-1-3-19(26)22(18)32-15(11-21(31-32)24(28,29)30)12-35-16-7-4-13(5-8-16)17-9-6-14(23(33)34)10-20(17)27/h1-11H,12H2,(H,33,34)
InChIKeyWTZFSLGZRAWFEN-UHFFFAOYSA-N
MW541.74 g/mol
LogP7.80
Rot. Bonds6

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

3-chloro-4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoic acid (PubChem CID 59240065) has the molecular formula C24H14Cl3F3N2O3 and a molecular weight of 541.74 g/mol. Its IUPAC name is 3-chloro-4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoic acid
PubChem CID59240065
Molecular FormulaC24H14Cl3F3N2O3
Molecular Weight541.74 g/mol
Exact Mass540.00
IUPAC Name3-chloro-4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)c(Cl)c1
InChIInChI=1S/C24H14Cl3F3N2O3/c25-18-2-1-3-19(26)22(18)32-15(11-21(31-32)24(28,29)30)12-35-16-7-4-13(5-8-16)17-9-6-14(23(33)34)10-20(17)27/h1-11H,12H2,(H,33,34)
InChIKeyWTZFSLGZRAWFEN-UHFFFAOYSA-N
XLogP7.80
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.74
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

TC Lpa5 4
CID 66552906
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-(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
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
3-[4-[[2-(4-Chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]butanoic acid
CID 45380739
3-[4-[[2-(4-Chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2,2-difluoropropanoic acid
CID 45381150
3-[4-[[2-(4-Chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-3,5-difluorophenyl]propanoic acid
CID 45381151

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoic acid?
The IUPAC name of 3-chloro-4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoic acid (CID 59240065) is 3-chloro-4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoic acid?
The InChIKey is WTZFSLGZRAWFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14Cl3F3N2O3/c25-18-2-1-3-19(26)22(18)32-15(11-21(31-32)24(28,29)30)12-35-16-7-4-13(5-8-16)17-9-6-14(23(33)34)10-20(17)27/h1-11H,12H2,(H,33,34).
What are the key properties of 3-chloro-4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoic acid?
3-chloro-4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoic acid has a molecular weight of 541.74 g/mol, XLogP of 7.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoic acid is sourced from PubChem (CID 59240065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).