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

C21H15F5N2O5 — CID 169389522

IUPACdimethyl 3-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cc(F)c(OCC(F)(F)F)c(F)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C21H15F5N2O5/c1-31-19(29)15-16(11-8-13(22)18(14(23)9-11)33-10-21(24,25)26)27-28(17(15)20(30)32-2)12-6-4-3-5-7-12/h3-9H,10H2,1-2H3
InChIKeyZHOZDXXIVFPABZ-UHFFFAOYSA-N
MW470.35 g/mol
LogP4.33
Rot. Bonds6

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

dimethyl 3-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169389522) has the molecular formula C21H15F5N2O5 and a molecular weight of 470.35 g/mol. Its IUPAC name is dimethyl 3-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169389522
Molecular FormulaC21H15F5N2O5
Molecular Weight470.35 g/mol
Exact Mass470.09
IUPAC Namedimethyl 3-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cc(F)c(OCC(F)(F)F)c(F)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C21H15F5N2O5/c1-31-19(29)15-16(11-8-13(22)18(14(23)9-11)33-10-21(24,25)26)27-28(17(15)20(30)32-2)12-6-4-3-5-7-12/h3-9H,10H2,1-2H3
InChIKeyZHOZDXXIVFPABZ-UHFFFAOYSA-N
XLogP4.33
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.35
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169389522) is dimethyl 3-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2cc(F)c(OCC(F)(F)F)c(F)c2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is ZHOZDXXIVFPABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F5N2O5/c1-31-19(29)15-16(11-8-13(22)18(14(23)9-11)33-10-21(24,25)26)27-28(17(15)20(30)32-2)12-6-4-3-5-7-12/h3-9H,10H2,1-2H3.
What are the key properties of dimethyl 3-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 470.35 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169389522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).