tert-butyl 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate

C16H22F3N3O4 — CID 66874650

IUPACtert-butyl 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCCOC(=O)Cn1nc(C(F)(F)F)c2c1CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C16H22F3N3O4/c1-5-25-12(23)9-22-11-8-21(14(24)26-15(2,3)4)7-6-10(11)13(20-22)16(17,18)19/h5-9H2,1-4H3
InChIKeyNFLCJIGNFXBYOB-UHFFFAOYSA-N
MW377.36 g/mol
LogP2.76
Rot. Bonds3

About tert-butyl 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate

tert-butyl 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate (PubChem CID 66874650) has the molecular formula C16H22F3N3O4 and a molecular weight of 377.36 g/mol. Its IUPAC name is tert-butyl 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
PubChem CID66874650
Molecular FormulaC16H22F3N3O4
Molecular Weight377.36 g/mol
Exact Mass377.16
IUPAC Nametert-butyl 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCCOC(=O)Cn1nc(C(F)(F)F)c2c1CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C16H22F3N3O4/c1-5-25-12(23)9-22-11-8-21(14(24)26-15(2,3)4)7-6-10(11)13(20-22)16(17,18)19/h5-9H2,1-4H3
InChIKeyNFLCJIGNFXBYOB-UHFFFAOYSA-N
XLogP2.76
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate (CID 66874650) is tert-butyl 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate is CCOC(=O)Cn1nc(C(F)(F)F)c2c1CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The InChIKey is NFLCJIGNFXBYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O4/c1-5-25-12(23)9-22-11-8-21(14(24)26-15(2,3)4)7-6-10(11)13(20-22)16(17,18)19/h5-9H2,1-4H3.
What are the key properties of tert-butyl 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
tert-butyl 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate has a molecular weight of 377.36 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 66874650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).