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Dimethyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate

C20H14F4N2O4 — CID 169387527

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACdimethyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cccc(C(F)(F)F)c2F)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C20H14F4N2O4/c1-29-18(27)14-16(12-9-6-10-13(15(12)21)20(22,23)24)25-26(17(14)19(28)30-2)11-7-4-3-5-8-11/h3-10H,1-2H3
InChIKeyWUTNETCAJAXUQF-UHFFFAOYSA-N
MW422.33 g/mol
LogP4.27
Rot. Bonds4

About Dimethyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate

Dimethyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169387527) has the molecular formula C20H14F4N2O4 and a molecular weight of 422.33 g/mol. Its IUPAC name is dimethyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound NameDimethyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169387527
Molecular FormulaC20H14F4N2O4
Molecular Weight422.33 g/mol
Exact Mass422.09
IUPAC Namedimethyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cccc(C(F)(F)F)c2F)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C20H14F4N2O4/c1-29-18(27)14-16(12-9-6-10-13(15(12)21)20(22,23)24)25-26(17(14)19(28)30-2)11-7-4-3-5-8-11/h3-10H,1-2H3
InChIKeyWUTNETCAJAXUQF-UHFFFAOYSA-N
XLogP4.27
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.33
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Dimethyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of Dimethyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169387527) is dimethyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for Dimethyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for Dimethyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2cccc(C(F)(F)F)c2F)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of Dimethyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is WUTNETCAJAXUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N2O4/c1-29-18(27)14-16(12-9-6-10-13(15(12)21)20(22,23)24)25-26(17(14)19(28)30-2)11-7-4-3-5-8-11/h3-10H,1-2H3.
What are the key properties of Dimethyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
Dimethyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 422.33 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Dimethyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169387527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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