dimethyl 3-[2,6-difluoro-3-(trifluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate

C20H13F5N2O5 — CID 169389742

IUPACdimethyl 3-[2,6-difluoro-3-(trifluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2c(F)ccc(OC(F)(F)F)c2F)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C20H13F5N2O5/c1-30-18(28)14-16(13-11(21)8-9-12(15(13)22)32-20(23,24)25)26-27(17(14)19(29)31-2)10-6-4-3-5-7-10/h3-9H,1-2H3
InChIKeyPSKWVQWMRPFAMW-UHFFFAOYSA-N
MW456.32 g/mol
LogP4.29
Rot. Bonds5

About dimethyl 3-[2,6-difluoro-3-(trifluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-[2,6-difluoro-3-(trifluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169389742) has the molecular formula C20H13F5N2O5 and a molecular weight of 456.32 g/mol. Its IUPAC name is dimethyl 3-[2,6-difluoro-3-(trifluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[2,6-difluoro-3-(trifluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169389742
Molecular FormulaC20H13F5N2O5
Molecular Weight456.32 g/mol
Exact Mass456.07
IUPAC Namedimethyl 3-[2,6-difluoro-3-(trifluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2c(F)ccc(OC(F)(F)F)c2F)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C20H13F5N2O5/c1-30-18(28)14-16(13-11(21)8-9-12(15(13)22)32-20(23,24)25)26-27(17(14)19(29)31-2)10-6-4-3-5-7-10/h3-9H,1-2H3
InChIKeyPSKWVQWMRPFAMW-UHFFFAOYSA-N
XLogP4.29
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.32
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 1-phenyl-3-(2,3,4-trifluoro-6-methoxyphenyl)pyrazole-4,5-dicarboxylate
CID 169390229
dimethyl 3-[2-(difluoromethyl)-6-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389734
dimethyl 3-(2-fluoro-4,6-dimethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389800
dimethyl 3-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388597
dimethyl 3-(3-bromo-2,5,6-trifluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389726
dimethyl 3-[5-nitro-2-(trifluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389759
dimethyl 3-(2,3-difluoro-4-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387659
dimethyl 1-phenyl-3-(2,3,5,6-tetramethylphenyl)pyrazole-4,5-dicarboxylate
CID 169388515
dimethyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387527
dimethyl 3-[4-(difluoromethoxy)-3-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387687
dimethyl 3-(2-fluoro-4,5-dimethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388076
dimethyl 3-(5-fluoronaphthalen-1-yl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389920

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[2,6-difluoro-3-(trifluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[2,6-difluoro-3-(trifluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169389742) is dimethyl 3-[2,6-difluoro-3-(trifluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[2,6-difluoro-3-(trifluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[2,6-difluoro-3-(trifluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2c(F)ccc(OC(F)(F)F)c2F)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[2,6-difluoro-3-(trifluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is PSKWVQWMRPFAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F5N2O5/c1-30-18(28)14-16(13-11(21)8-9-12(15(13)22)32-20(23,24)25)26-27(17(14)19(29)31-2)10-6-4-3-5-7-10/h3-9H,1-2H3.
What are the key properties of dimethyl 3-[2,6-difluoro-3-(trifluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[2,6-difluoro-3-(trifluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 456.32 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[2,6-difluoro-3-(trifluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169389742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).