[2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate

C23H25ClN4O6 — CID 55400649

IUPAC[2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCOc1cc(OC)c(OC)cc1CNC(=O)COC(=O)c1nc(-n2nc(C)cc2C)ccc1Cl
InChIInChI=1S/C23H25ClN4O6/c1-13-8-14(2)28(27-13)20-7-6-16(24)22(26-20)23(30)34-12-21(29)25-11-15-9-18(32-4)19(33-5)10-17(15)31-3/h6-10H,11-12H2,1-5H3,(H,25,29)
InChIKeyKXPCMCWDIFGXQI-UHFFFAOYSA-N
MW488.93 g/mol
LogP3.04
Rot. Bonds9

About [2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate

[2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (PubChem CID 55400649) has the molecular formula C23H25ClN4O6 and a molecular weight of 488.93 g/mol. Its IUPAC name is [2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
PubChem CID55400649
Molecular FormulaC23H25ClN4O6
Molecular Weight488.93 g/mol
Exact Mass488.15
IUPAC Name[2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCOc1cc(OC)c(OC)cc1CNC(=O)COC(=O)c1nc(-n2nc(C)cc2C)ccc1Cl
InChIInChI=1S/C23H25ClN4O6/c1-13-8-14(2)28(27-13)20-7-6-16(24)22(26-20)23(30)34-12-21(29)25-11-15-9-18(32-4)19(33-5)10-17(15)31-3/h6-10H,11-12H2,1-5H3,(H,25,29)
InChIKeyKXPCMCWDIFGXQI-UHFFFAOYSA-N
XLogP3.04
TPSA113.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.93
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305321
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55469806
3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxamide
CID 55349924
[2-(4-chloroanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305571
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305332
(3,3-dimethyl-2-oxobutyl) 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305470
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305489
[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305322
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305175
[2-(diethylamino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305342
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305542
[2-oxo-2-(2-phenoxyanilino)ethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305481

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The IUPAC name of [2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (CID 55400649) is [2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The canonical SMILES for [2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is COc1cc(OC)c(OC)cc1CNC(=O)COC(=O)c1nc(-n2nc(C)cc2C)ccc1Cl.
What is the InChIKey of [2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The InChIKey is KXPCMCWDIFGXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O6/c1-13-8-14(2)28(27-13)20-7-6-16(24)22(26-20)23(30)34-12-21(29)25-11-15-9-18(32-4)19(33-5)10-17(15)31-3/h6-10H,11-12H2,1-5H3,(H,25,29).
What are the key properties of [2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
[2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate has a molecular weight of 488.93 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is sourced from PubChem (CID 55400649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).