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

C25H17Cl2F3N2O3 — CID 59240208

IUPACmethyl 2-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(OCc2cc(C(F)(F)F)nn2-c2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C25H17Cl2F3N2O3/c1-34-24(33)19-6-3-2-5-18(19)15-9-11-17(12-10-15)35-14-16-13-22(25(28,29)30)31-32(16)23-20(26)7-4-8-21(23)27/h2-13H,14H2,1H3
InChIKeyMXELDVASVPTTIH-UHFFFAOYSA-N
MW521.32 g/mol
LogP7.23
Rot. Bonds6

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

methyl 2-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate (PubChem CID 59240208) has the molecular formula C25H17Cl2F3N2O3 and a molecular weight of 521.32 g/mol. Its IUPAC name is methyl 2-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate
PubChem CID59240208
Molecular FormulaC25H17Cl2F3N2O3
Molecular Weight521.32 g/mol
Exact Mass520.06
IUPAC Namemethyl 2-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(OCc2cc(C(F)(F)F)nn2-c2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C25H17Cl2F3N2O3/c1-34-24(33)19-6-3-2-5-18(19)15-9-11-17(12-10-15)35-14-16-13-22(25(28,29)30)31-32(16)23-20(26)7-4-8-21(23)27/h2-13H,14H2,1H3
InChIKeyMXELDVASVPTTIH-UHFFFAOYSA-N
XLogP7.23
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.32
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-[4-(2,4-Dichlorophenyl)phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylic acid
CID 44311427
5-(2'',4''-Dichloro-biphenyl-4-yl)-1-(4-trifluoromethoxy-phenyl)-1H-pyrazole-3-carboxylic acid
CID 44311661
[1-(3-Chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl] 2-(1-acetyloxypentyl)benzoate
CID 122186523
[1-(4-Chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl] 2-(1-acetyloxypentyl)benzoate
CID 122186524
(5Z)-3-[[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]methyl]-5-[tri(propan-2-yl)silylmethylidene]furan-2-one
CID 164674089
2-[[4-(4-Chlorophenyl)-2,5-diphenylpyrazol-3-yl]methoxy]benzoyl fluoride
CID 11698710
Ethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylate
CID 15002724
3-[4-[[5-Chloro-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid
CID 10458518
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-((1-(4-Chlorophenyl)-3-methyl-1h-pyrazol-5-yl)methoxy)-3,5-difluorophenyl)-2-methylpropanoic acid
CID 45275358

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate?
The IUPAC name of methyl 2-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate (CID 59240208) is methyl 2-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate?
The canonical SMILES for methyl 2-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate is COC(=O)c1ccccc1-c1ccc(OCc2cc(C(F)(F)F)nn2-c2c(Cl)cccc2Cl)cc1.
What is the InChIKey of methyl 2-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate?
The InChIKey is MXELDVASVPTTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2F3N2O3/c1-34-24(33)19-6-3-2-5-18(19)15-9-11-17(12-10-15)35-14-16-13-22(25(28,29)30)31-32(16)23-20(26)7-4-8-21(23)27/h2-13H,14H2,1H3.
What are the key properties of methyl 2-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate?
methyl 2-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate has a molecular weight of 521.32 g/mol, XLogP of 7.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate is sourced from PubChem (CID 59240208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).