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

C22H26ClF3N4O3 — CID 66874829

IUPACtert-butyl 1-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(NC(=O)Cn1nc(C(F)(F)F)c2c1CCN(C(=O)OC(C)(C)C)C2)c1ccc(Cl)cc1
InChIInChI=1S/C22H26ClF3N4O3/c1-13(14-5-7-15(23)8-6-14)27-18(31)12-30-17-9-10-29(20(32)33-21(2,3)4)11-16(17)19(28-30)22(24,25)26/h5-8,13H,9-12H2,1-4H3,(H,27,31)
InChIKeyVAXMXXQLPAYTLT-UHFFFAOYSA-N
MW486.92 g/mol
LogP4.73
Rot. Bonds4

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

tert-butyl 1-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 66874829) has the molecular formula C22H26ClF3N4O3 and a molecular weight of 486.92 g/mol. Its IUPAC name is tert-butyl 1-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID66874829
Molecular FormulaC22H26ClF3N4O3
Molecular Weight486.92 g/mol
Exact Mass486.16
IUPAC Nametert-butyl 1-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(NC(=O)Cn1nc(C(F)(F)F)c2c1CCN(C(=O)OC(C)(C)C)C2)c1ccc(Cl)cc1
InChIInChI=1S/C22H26ClF3N4O3/c1-13(14-5-7-15(23)8-6-14)27-18(31)12-30-17-9-10-29(20(32)33-21(2,3)4)11-16(17)19(28-30)22(24,25)26/h5-8,13H,9-12H2,1-4H3,(H,27,31)
InChIKeyVAXMXXQLPAYTLT-UHFFFAOYSA-N
XLogP4.73
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.92
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-(4-chlorophenethyl)-1-ethyl-3-methyl-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)-N-methyl-2-phenylacetamide
CID 25063628
N-(4-chlorophenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 1129678
1-[2-(4-chlorophenyl)ethyl]-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-oxo-3-piperidinecarboxamide
CID 24817090
N-(3-chlorophenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetamide
CID 1129680
N-(4-chlorobenzyl)-2-[3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1(4H)-yl]acetamide
CID 1129752
1-[1-[(4-chloro-3-fluorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 71533080
1-[1-[1-(4-chlorophenyl)propyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 78101612
(S)-N-((R or S)-(4-chlorophenyl)(1-methyl-5-(trifluoromethoxyl)-1H-pyrazol-3-yl)methyl)-2-oxoimidazolidine-4-carboxamide
CID 167527829
US11802122, Example 75B
CID 167527844
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]prop-2-enamide
CID 16289557
N-[1-(4-chlorobenzyl)-3-piperidinyl]-2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamide
CID 24817177
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(4-chlorophenyl)methyl]acetamide
CID 1113743

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 1-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 66874829) is tert-butyl 1-[2-[1-(4-chlorophenyl)ethylamino]-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-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 1-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is CC(NC(=O)Cn1nc(C(F)(F)F)c2c1CCN(C(=O)OC(C)(C)C)C2)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 1-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is VAXMXXQLPAYTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF3N4O3/c1-13(14-5-7-15(23)8-6-14)27-18(31)12-30-17-9-10-29(20(32)33-21(2,3)4)11-16(17)19(28-30)22(24,25)26/h5-8,13H,9-12H2,1-4H3,(H,27,31).
What are the key properties of tert-butyl 1-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 1-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 486.92 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 66874829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).