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

C16H22F3N3O4 — CID 66874752

IUPACtert-butyl 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCCOC(=O)Cn1nc(C(F)(F)F)c2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H22F3N3O4/c1-5-25-12(23)9-22-11-6-7-21(14(24)26-15(2,3)4)8-10(11)13(20-22)16(17,18)19/h5-9H2,1-4H3
InChIKeyGELOCAPDBLNEJJ-UHFFFAOYSA-N
MW377.36 g/mol
LogP2.76
Rot. Bonds3

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

tert-butyl 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 66874752) 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)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID66874752
Molecular FormulaC16H22F3N3O4
Molecular Weight377.36 g/mol
Exact Mass377.16
IUPAC Nametert-butyl 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCCOC(=O)Cn1nc(C(F)(F)F)c2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H22F3N3O4/c1-5-25-12(23)9-22-11-6-7-21(14(24)26-15(2,3)4)8-10(11)13(20-22)16(17,18)19/h5-9H2,1-4H3
InChIKeyGELOCAPDBLNEJJ-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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Related Compounds

tert-butyl 1-(2-oxopropyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 90162705
tert-butyl 1-ethyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate;ethane
CID 171530601
2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-propyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]acetic acid
CID 82588780
5-O-tert-butyl 3-O-ethyl 1-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 2-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 157307706
methyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 788041
tert-butyl 3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 50992799
tert-butyl 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 86719808
5-O-tert-butyl 3-O-ethyl 1-[1-[2-(fluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 168818651
tert-butyl 1-[1-(4-fluorophenyl)ethyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
CID 118570103
3-O-tert-butyl 5-O-ethyl 2-(2-oxoethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 150118279
tert-butyl 8,9-dichloro-6-(2-ethoxy-2-oxoethyl)-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
CID 22396677
N-butan-2-yl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 3136365

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 66874752) is tert-butyl 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is CCOC(=O)Cn1nc(C(F)(F)F)c2c1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is GELOCAPDBLNEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O4/c1-5-25-12(23)9-22-11-6-7-21(14(24)26-15(2,3)4)8-10(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)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-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)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 66874752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).