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

C22H41F3N2O5 — CID 155730952

IUPAC1-O-tert-butyl 4-O-ethyl 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1,4-dicarboxylate;ethane
SMILESCC.CC.CC.CCOC(=O)c1cn(C(=O)OC(C)(C)C)nc1OCC(C)(C)C(F)(F)F
InChIInChI=1S/C16H23F3N2O5.3C2H6/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;3*1-2/h8H,7,9H2,1-6H3;3*1-2H3
InChIKeyISKUBKRDEPBPBC-UHFFFAOYSA-N
MW470.57 g/mol
LogP6.89
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 155730952) has the molecular formula C22H41F3N2O5 and a molecular weight of 470.57 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 CID155730952
Molecular FormulaC22H41F3N2O5
Molecular Weight470.57 g/mol
Exact Mass470.30
IUPAC Name1-O-tert-butyl 4-O-ethyl 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1,4-dicarboxylate;ethane
SMILESCC.CC.CC.CCOC(=O)c1cn(C(=O)OC(C)(C)C)nc1OCC(C)(C)C(F)(F)F
InChIInChI=1S/C16H23F3N2O5.3C2H6/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;3*1-2/h8H,7,9H2,1-6H3;3*1-2H3
InChIKeyISKUBKRDEPBPBC-UHFFFAOYSA-N
XLogP6.89
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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 155730952) 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.CC.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 ISKUBKRDEPBPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2O5.3C2H6/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;3*1-2/h8H,7,9H2,1-6H3;3*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 470.57 g/mol, XLogP of 6.89, 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 155730952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).