1-O-tert-butyl 4-O-ethyl 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1,4-dicarboxylate

C17H23F3N2O5 — CID 134398697

IUPAC1-O-tert-butyl 4-O-ethyl 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1,4-dicarboxylate
SMILESCCOC(=O)c1cn(C(=O)OC(C)(C)C)nc1OCCC1(C(F)(F)F)CC1
InChIInChI=1S/C17H23F3N2O5/c1-5-25-13(23)11-10-22(14(24)27-15(2,3)4)21-12(11)26-9-8-16(6-7-16)17(18,19)20/h10H,5-9H2,1-4H3
InChIKeyVSCOBXOZYHOBGM-UHFFFAOYSA-N
MW392.37 g/mol
LogP3.95
Rot. Bonds6

About 1-O-tert-butyl 4-O-ethyl 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1,4-dicarboxylate

1-O-tert-butyl 4-O-ethyl 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1,4-dicarboxylate (PubChem CID 134398697) has the molecular formula C17H23F3N2O5 and a molecular weight of 392.37 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1,4-dicarboxylate
PubChem CID134398697
Molecular FormulaC17H23F3N2O5
Molecular Weight392.37 g/mol
Exact Mass392.16
IUPAC Name1-O-tert-butyl 4-O-ethyl 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1,4-dicarboxylate
SMILESCCOC(=O)c1cn(C(=O)OC(C)(C)C)nc1OCCC1(C(F)(F)F)CC1
InChIInChI=1S/C17H23F3N2O5/c1-5-25-13(23)11-10-22(14(24)27-15(2,3)4)21-12(11)26-9-8-16(6-7-16)17(18,19)20/h10H,5-9H2,1-4H3
InChIKeyVSCOBXOZYHOBGM-UHFFFAOYSA-N
XLogP3.95
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 53.95
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-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1,4-dicarboxylate (CID 134398697) is 1-O-tert-butyl 4-O-ethyl 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1,4-dicarboxylate is CCOC(=O)c1cn(C(=O)OC(C)(C)C)nc1OCCC1(C(F)(F)F)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1,4-dicarboxylate?
The InChIKey is VSCOBXOZYHOBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O5/c1-5-25-13(23)11-10-22(14(24)27-15(2,3)4)21-12(11)26-9-8-16(6-7-16)17(18,19)20/h10H,5-9H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-ethyl 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1,4-dicarboxylate?
1-O-tert-butyl 4-O-ethyl 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1,4-dicarboxylate has a molecular weight of 392.37 g/mol, XLogP of 3.95, 6 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-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1,4-dicarboxylate is sourced from PubChem (CID 134398697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).