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

C15H21F3N2O5 — CID 155356263

IUPAC1-O-tert-butyl 4-O-ethyl 3-(3,3,3-trifluoro-2-methylpropoxy)pyrazole-1,4-dicarboxylate
SMILESCCOC(=O)c1cn(C(=O)OC(C)(C)C)nc1OCC(C)C(F)(F)F
InChIInChI=1S/C15H21F3N2O5/c1-6-23-12(21)10-7-20(13(22)25-14(3,4)5)19-11(10)24-8-9(2)15(16,17)18/h7,9H,6,8H2,1-5H3
InChIKeyLPBFVVPESYFKHY-UHFFFAOYSA-N
MW366.34 g/mol
LogP3.42
Rot. Bonds5

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

1-O-tert-butyl 4-O-ethyl 3-(3,3,3-trifluoro-2-methylpropoxy)pyrazole-1,4-dicarboxylate (PubChem CID 155356263) has the molecular formula C15H21F3N2O5 and a molecular weight of 366.34 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 3-(3,3,3-trifluoro-2-methylpropoxy)pyrazole-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl 3-(3,3,3-trifluoro-2-methylpropoxy)pyrazole-1,4-dicarboxylate
PubChem CID155356263
Molecular FormulaC15H21F3N2O5
Molecular Weight366.34 g/mol
Exact Mass366.14
IUPAC Name1-O-tert-butyl 4-O-ethyl 3-(3,3,3-trifluoro-2-methylpropoxy)pyrazole-1,4-dicarboxylate
SMILESCCOC(=O)c1cn(C(=O)OC(C)(C)C)nc1OCC(C)C(F)(F)F
InChIInChI=1S/C15H21F3N2O5/c1-6-23-12(21)10-7-20(13(22)25-14(3,4)5)19-11(10)24-8-9(2)15(16,17)18/h7,9H,6,8H2,1-5H3
InChIKeyLPBFVVPESYFKHY-UHFFFAOYSA-N
XLogP3.42
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 53.42
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-methylpropoxy)pyrazole-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl 3-(3,3,3-trifluoro-2-methylpropoxy)pyrazole-1,4-dicarboxylate (CID 155356263) is 1-O-tert-butyl 4-O-ethyl 3-(3,3,3-trifluoro-2-methylpropoxy)pyrazole-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 3-(3,3,3-trifluoro-2-methylpropoxy)pyrazole-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 3-(3,3,3-trifluoro-2-methylpropoxy)pyrazole-1,4-dicarboxylate is CCOC(=O)c1cn(C(=O)OC(C)(C)C)nc1OCC(C)C(F)(F)F.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 3-(3,3,3-trifluoro-2-methylpropoxy)pyrazole-1,4-dicarboxylate?
The InChIKey is LPBFVVPESYFKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O5/c1-6-23-12(21)10-7-20(13(22)25-14(3,4)5)19-11(10)24-8-9(2)15(16,17)18/h7,9H,6,8H2,1-5H3.
What are the key properties of 1-O-tert-butyl 4-O-ethyl 3-(3,3,3-trifluoro-2-methylpropoxy)pyrazole-1,4-dicarboxylate?
1-O-tert-butyl 4-O-ethyl 3-(3,3,3-trifluoro-2-methylpropoxy)pyrazole-1,4-dicarboxylate has a molecular weight of 366.34 g/mol, XLogP of 3.42, 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-methylpropoxy)pyrazole-1,4-dicarboxylate is sourced from PubChem (CID 155356263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).