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

C16H23F3N2O5 — CID 134587435

IUPAC1-O-tert-butyl 4-O-ethyl 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1,4-dicarboxylate
SMILESCCOC(=O)c1cn(C(=O)OC(C)(C)C)nc1OCC(C)(C)C(F)(F)F
InChIInChI=1S/C16H23F3N2O5/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/h8H,7,9H2,1-6H3
InChIKeyASBXJXMNADRJHN-UHFFFAOYSA-N
MW380.36 g/mol
LogP3.81
Rot. Bonds5

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

1-O-tert-butyl 4-O-ethyl 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1,4-dicarboxylate (PubChem CID 134587435) has the molecular formula C16H23F3N2O5 and a molecular weight of 380.36 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.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1,4-dicarboxylate
PubChem CID134587435
Molecular FormulaC16H23F3N2O5
Molecular Weight380.36 g/mol
Exact Mass380.16
IUPAC Name1-O-tert-butyl 4-O-ethyl 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1,4-dicarboxylate
SMILESCCOC(=O)c1cn(C(=O)OC(C)(C)C)nc1OCC(C)(C)C(F)(F)F
InChIInChI=1S/C16H23F3N2O5/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/h8H,7,9H2,1-6H3
InChIKeyASBXJXMNADRJHN-UHFFFAOYSA-N
XLogP3.81
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 53.81
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?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1,4-dicarboxylate (CID 134587435) is 1-O-tert-butyl 4-O-ethyl 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1,4-dicarboxylate.
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?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1,4-dicarboxylate is 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?
The InChIKey is ASBXJXMNADRJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2O5/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/h8H,7,9H2,1-6H3.
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?
1-O-tert-butyl 4-O-ethyl 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1,4-dicarboxylate has a molecular weight of 380.36 g/mol, XLogP of 3.81, 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 is sourced from PubChem (CID 134587435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).