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

C25H17Cl2F3N2O3 — CID 59240287

IUPACmethyl 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)c1
InChIInChI=1S/C25H17Cl2F3N2O3/c1-34-24(33)17-5-2-4-16(12-17)15-8-10-19(11-9-15)35-14-18-13-22(25(28,29)30)31-32(18)23-20(26)6-3-7-21(23)27/h2-13H,14H2,1H3
InChIKeyAYXWSDMFDIDUFP-UHFFFAOYSA-N
MW521.32 g/mol
LogP7.23
Rot. Bonds6

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

methyl 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate (PubChem CID 59240287) has the molecular formula C25H17Cl2F3N2O3 and a molecular weight of 521.32 g/mol. Its IUPAC name is methyl 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate
PubChem CID59240287
Molecular FormulaC25H17Cl2F3N2O3
Molecular Weight521.32 g/mol
Exact Mass520.06
IUPAC Namemethyl 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)c1
InChIInChI=1S/C25H17Cl2F3N2O3/c1-34-24(33)17-5-2-4-16(12-17)15-8-10-19(11-9-15)35-14-18-13-22(25(28,29)30)31-32(18)23-20(26)6-3-7-21(23)27/h2-13H,14H2,1H3
InChIKeyAYXWSDMFDIDUFP-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
(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
1-(2-Chlorophenyl)-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 812164
Ethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylate
CID 15002724
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 methyl ester
CID 45111059

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate?
The IUPAC name of methyl 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate (CID 59240287) is methyl 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate.
What is the SMILES notation for methyl 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate?
The canonical SMILES for methyl 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate is COC(=O)c1cccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)c1.
What is the InChIKey of methyl 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate?
The InChIKey is AYXWSDMFDIDUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2F3N2O3/c1-34-24(33)17-5-2-4-16(12-17)15-8-10-19(11-9-15)35-14-18-13-22(25(28,29)30)31-32(18)23-20(26)6-3-7-21(23)27/h2-13H,14H2,1H3.
What are the key properties of methyl 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate?
methyl 3-[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 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate is sourced from PubChem (CID 59240287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).