5-O-tert-butyl 3-O-ethyl 7,7-difluoro-2-methyl-4,6-dihydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate

C15H21F2N3O4 — CID 177302608

IUPAC5-O-tert-butyl 3-O-ethyl 7,7-difluoro-2-methyl-4,6-dihydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1c2c(nn1C)C(F)(F)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C15H21F2N3O4/c1-6-23-12(21)10-9-7-20(13(22)24-14(2,3)4)8-15(16,17)11(9)18-19(10)5/h6-8H2,1-5H3
InChIKeyVCGKLIICCSBPBG-UHFFFAOYSA-N
MW345.35 g/mol
LogP2.44
Rot. Bonds2

About 5-O-tert-butyl 3-O-ethyl 7,7-difluoro-2-methyl-4,6-dihydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate

5-O-tert-butyl 3-O-ethyl 7,7-difluoro-2-methyl-4,6-dihydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate (PubChem CID 177302608) has the molecular formula C15H21F2N3O4 and a molecular weight of 345.35 g/mol. Its IUPAC name is 5-O-tert-butyl 3-O-ethyl 7,7-difluoro-2-methyl-4,6-dihydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 3-O-ethyl 7,7-difluoro-2-methyl-4,6-dihydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate
PubChem CID177302608
Molecular FormulaC15H21F2N3O4
Molecular Weight345.35 g/mol
Exact Mass345.15
IUPAC Name5-O-tert-butyl 3-O-ethyl 7,7-difluoro-2-methyl-4,6-dihydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1c2c(nn1C)C(F)(F)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C15H21F2N3O4/c1-6-23-12(21)10-9-7-20(13(22)24-14(2,3)4)8-15(16,17)11(9)18-19(10)5/h6-8H2,1-5H3
InChIKeyVCGKLIICCSBPBG-UHFFFAOYSA-N
XLogP2.44
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 3-O-ethyl 7,7-difluoro-2-methyl-4,6-dihydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 3-O-ethyl 7,7-difluoro-2-methyl-4,6-dihydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate (CID 177302608) is 5-O-tert-butyl 3-O-ethyl 7,7-difluoro-2-methyl-4,6-dihydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 3-O-ethyl 7,7-difluoro-2-methyl-4,6-dihydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 3-O-ethyl 7,7-difluoro-2-methyl-4,6-dihydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate is CCOC(=O)c1c2c(nn1C)C(F)(F)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 5-O-tert-butyl 3-O-ethyl 7,7-difluoro-2-methyl-4,6-dihydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate?
The InChIKey is VCGKLIICCSBPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3O4/c1-6-23-12(21)10-9-7-20(13(22)24-14(2,3)4)8-15(16,17)11(9)18-19(10)5/h6-8H2,1-5H3.
What are the key properties of 5-O-tert-butyl 3-O-ethyl 7,7-difluoro-2-methyl-4,6-dihydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate?
5-O-tert-butyl 3-O-ethyl 7,7-difluoro-2-methyl-4,6-dihydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate has a molecular weight of 345.35 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 3-O-ethyl 7,7-difluoro-2-methyl-4,6-dihydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate is sourced from PubChem (CID 177302608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).