1-O-tert-butyl 4-O-ethyl 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1,4-dicarboxylate;ethane

C18H29F3N2O5 — CID 142372544

IUPAC1-O-tert-butyl 4-O-ethyl 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1,4-dicarboxylate;ethane
SMILESCC.CCOC(=O)c1cn(C(=O)OC(C)(C)C)nc1OCC(C)(C)C(F)(F)F
InChIInChI=1S/C16H23F3N2O5.C2H6/c1-7-24-12(22)10-8-21(13(23)26-14(2,3)4)20-11(10)25-9-15(5,6)16(17,18)19;1-2/h8H,7,9H2,1-6H3;1-2H3
InChIKeyVFVZUMHVSUTSET-UHFFFAOYSA-N
MW410.43 g/mol
LogP4.84
Rot. Bonds5

About 1-O-tert-butyl 4-O-ethyl 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1,4-dicarboxylate;ethane

1-O-tert-butyl 4-O-ethyl 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1,4-dicarboxylate;ethane (PubChem CID 142372544) has the molecular formula C18H29F3N2O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1,4-dicarboxylate;ethane.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1,4-dicarboxylate;ethane
PubChem CID142372544
Molecular FormulaC18H29F3N2O5
Molecular Weight410.43 g/mol
Exact Mass410.20
IUPAC Name1-O-tert-butyl 4-O-ethyl 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1,4-dicarboxylate;ethane
SMILESCC.CCOC(=O)c1cn(C(=O)OC(C)(C)C)nc1OCC(C)(C)C(F)(F)F
InChIInChI=1S/C16H23F3N2O5.C2H6/c1-7-24-12(22)10-8-21(13(23)26-14(2,3)4)20-11(10)25-9-15(5,6)16(17,18)19;1-2/h8H,7,9H2,1-6H3;1-2H3
InChIKeyVFVZUMHVSUTSET-UHFFFAOYSA-N
XLogP4.84
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-O-tert-butyl 4-O-ethyl 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1,4-dicarboxylate;ethane with MolForge

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Related Compounds

1-O-tert-butyl 4-O-ethyl 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1,4-dicarboxylate
CID 134587435
Ethyl 3-(difluoromethoxy)-1-methylpyrazole-4-carboxylate
CID 19754724
ethyl 5-(2-methylpropoxy)-1-[(Z)-2-(trifluoromethylsulfonyloxy)ethenyl]pyrazole-4-carboxylate
CID 57766075
ethyl 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxylate
CID 57766276
Ethyl 1-(4-fluoro-3,3-dimethylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carboxylate
CID 90802692
Ethyl 5-(2-methylpropoxy)-1-[2-(trifluoromethylsulfonyloxy)ethenyl]pyrazole-4-carboxylate
CID 91357034
methyl 1-[(3S)-3-fluorobutan-2-yl]-5-(2-methoxyethoxy)pyrazole-4-carboxylate
CID 130223313
1-O-tert-butyl 4-O-ethyl 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1,4-dicarboxylate
CID 134398697
Methyl 1-(2-fluoroethyl)-3-methoxypyrazole-4-carboxylate
CID 135349361
Fluoro 1-(3-methylbut-2-enyl)-5-(2-methylpropoxy)pyrazole-4-carboxylate
CID 144441148
Fluoro 1-(3-methylbut-2-enyl)-5-propoxypyrazole-4-carboxylate
CID 144441153
Ethyl 1-(difluoromethyl)-3-methoxypyrazole-4-carboxylate
CID 146256717

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1,4-dicarboxylate;ethane?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1,4-dicarboxylate;ethane (CID 142372544) is 1-O-tert-butyl 4-O-ethyl 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1,4-dicarboxylate;ethane.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1,4-dicarboxylate;ethane?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1,4-dicarboxylate;ethane is CC.CCOC(=O)c1cn(C(=O)OC(C)(C)C)nc1OCC(C)(C)C(F)(F)F.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1,4-dicarboxylate;ethane?
The InChIKey is VFVZUMHVSUTSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2O5.C2H6/c1-7-24-12(22)10-8-21(13(23)26-14(2,3)4)20-11(10)25-9-15(5,6)16(17,18)19;1-2/h8H,7,9H2,1-6H3;1-2H3.
What are the key properties of 1-O-tert-butyl 4-O-ethyl 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1,4-dicarboxylate;ethane?
1-O-tert-butyl 4-O-ethyl 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1,4-dicarboxylate;ethane has a molecular weight of 410.43 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-ethyl 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1,4-dicarboxylate;ethane is sourced from PubChem (CID 142372544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).