dimethyl 1-phenyl-3-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]pyrazole-4,5-dicarboxylate

C22H16F6N2O5 — CID 169389718

IUPACdimethyl 1-phenyl-3-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]pyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(C(F)(F)F)c(OCC(F)(F)F)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C22H16F6N2O5/c1-33-19(31)16-17(29-30(18(16)20(32)34-2)13-6-4-3-5-7-13)12-8-9-14(22(26,27)28)15(10-12)35-11-21(23,24)25/h3-10H,11H2,1-2H3
InChIKeyUXAVMAFOOWRNCM-UHFFFAOYSA-N
MW502.37 g/mol
LogP5.07
Rot. Bonds6

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

dimethyl 1-phenyl-3-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]pyrazole-4,5-dicarboxylate (PubChem CID 169389718) has the molecular formula C22H16F6N2O5 and a molecular weight of 502.37 g/mol. Its IUPAC name is dimethyl 1-phenyl-3-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]pyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-phenyl-3-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]pyrazole-4,5-dicarboxylate
PubChem CID169389718
Molecular FormulaC22H16F6N2O5
Molecular Weight502.37 g/mol
Exact Mass502.10
IUPAC Namedimethyl 1-phenyl-3-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]pyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(C(F)(F)F)c(OCC(F)(F)F)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C22H16F6N2O5/c1-33-19(31)16-17(29-30(18(16)20(32)34-2)13-6-4-3-5-7-13)12-8-9-14(22(26,27)28)15(10-12)35-11-21(23,24)25/h3-10H,11H2,1-2H3
InChIKeyUXAVMAFOOWRNCM-UHFFFAOYSA-N
XLogP5.07
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.37
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-phenyl-3-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]pyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-phenyl-3-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]pyrazole-4,5-dicarboxylate (CID 169389718) is dimethyl 1-phenyl-3-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]pyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-phenyl-3-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]pyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-phenyl-3-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]pyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2ccc(C(F)(F)F)c(OCC(F)(F)F)c2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 1-phenyl-3-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]pyrazole-4,5-dicarboxylate?
The InChIKey is UXAVMAFOOWRNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6N2O5/c1-33-19(31)16-17(29-30(18(16)20(32)34-2)13-6-4-3-5-7-13)12-8-9-14(22(26,27)28)15(10-12)35-11-21(23,24)25/h3-10H,11H2,1-2H3.
What are the key properties of dimethyl 1-phenyl-3-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]pyrazole-4,5-dicarboxylate?
dimethyl 1-phenyl-3-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]pyrazole-4,5-dicarboxylate has a molecular weight of 502.37 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-phenyl-3-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]pyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169389718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).