5-O-tert-butyl 3-O-ethyl 2-[2-[(2,2,2-trifluoroethylamino)methyl]prop-2-enyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate

C20H29F3N4O4 — CID 145434879

IUPAC5-O-tert-butyl 3-O-ethyl 2-[2-[(2,2,2-trifluoroethylamino)methyl]prop-2-enyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
SMILESC=C(CNCC(F)(F)F)Cn1nc2c(c1C(=O)OCC)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C20H29F3N4O4/c1-6-30-17(28)16-14-11-26(18(29)31-19(3,4)5)8-7-15(14)25-27(16)10-13(2)9-24-12-20(21,22)23/h24H,2,6-12H2,1,3-5H3
InChIKeyFEBDBRIJCFBJSR-UHFFFAOYSA-N
MW446.47 g/mol
LogP3.06
Rot. Bonds7

About 5-O-tert-butyl 3-O-ethyl 2-[2-[(2,2,2-trifluoroethylamino)methyl]prop-2-enyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate

5-O-tert-butyl 3-O-ethyl 2-[2-[(2,2,2-trifluoroethylamino)methyl]prop-2-enyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate (PubChem CID 145434879) has the molecular formula C20H29F3N4O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is 5-O-tert-butyl 3-O-ethyl 2-[2-[(2,2,2-trifluoroethylamino)methyl]prop-2-enyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 3-O-ethyl 2-[2-[(2,2,2-trifluoroethylamino)methyl]prop-2-enyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
PubChem CID145434879
Molecular FormulaC20H29F3N4O4
Molecular Weight446.47 g/mol
Exact Mass446.21
IUPAC Name5-O-tert-butyl 3-O-ethyl 2-[2-[(2,2,2-trifluoroethylamino)methyl]prop-2-enyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
SMILESC=C(CNCC(F)(F)F)Cn1nc2c(c1C(=O)OCC)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C20H29F3N4O4/c1-6-30-17(28)16-14-11-26(18(29)31-19(3,4)5)8-7-15(14)25-27(16)10-13(2)9-24-12-20(21,22)23/h24H,2,6-12H2,1,3-5H3
InChIKeyFEBDBRIJCFBJSR-UHFFFAOYSA-N
XLogP3.06
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 3-O-ethyl 2-[2-[(2,2,2-trifluoroethylamino)methyl]prop-2-enyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 3-O-ethyl 2-[2-[(2,2,2-trifluoroethylamino)methyl]prop-2-enyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate (CID 145434879) is 5-O-tert-butyl 3-O-ethyl 2-[2-[(2,2,2-trifluoroethylamino)methyl]prop-2-enyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 3-O-ethyl 2-[2-[(2,2,2-trifluoroethylamino)methyl]prop-2-enyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 3-O-ethyl 2-[2-[(2,2,2-trifluoroethylamino)methyl]prop-2-enyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate is C=C(CNCC(F)(F)F)Cn1nc2c(c1C(=O)OCC)CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of 5-O-tert-butyl 3-O-ethyl 2-[2-[(2,2,2-trifluoroethylamino)methyl]prop-2-enyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate?
The InChIKey is FEBDBRIJCFBJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N4O4/c1-6-30-17(28)16-14-11-26(18(29)31-19(3,4)5)8-7-15(14)25-27(16)10-13(2)9-24-12-20(21,22)23/h24H,2,6-12H2,1,3-5H3.
What are the key properties of 5-O-tert-butyl 3-O-ethyl 2-[2-[(2,2,2-trifluoroethylamino)methyl]prop-2-enyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate?
5-O-tert-butyl 3-O-ethyl 2-[2-[(2,2,2-trifluoroethylamino)methyl]prop-2-enyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate has a molecular weight of 446.47 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 3-O-ethyl 2-[2-[(2,2,2-trifluoroethylamino)methyl]prop-2-enyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate is sourced from PubChem (CID 145434879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).