[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate

C21H21ClN4O5 — CID 55305321

IUPAC[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)c2nc(-n3nc(C)cc3C)ccc2Cl)c(OC)c1
InChIInChI=1S/C21H21ClN4O5/c1-12-9-13(2)26(25-12)18-8-6-15(22)20(24-18)21(28)31-11-19(27)23-16-7-5-14(29-3)10-17(16)30-4/h5-10H,11H2,1-4H3,(H,23,27)
InChIKeyVQYJSIDXPWSFDZ-UHFFFAOYSA-N
MW444.88 g/mol
LogP3.35
Rot. Bonds7

About [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate

[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (PubChem CID 55305321) has the molecular formula C21H21ClN4O5 and a molecular weight of 444.88 g/mol. Its IUPAC name is [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
PubChem CID55305321
Molecular FormulaC21H21ClN4O5
Molecular Weight444.88 g/mol
Exact Mass444.12
IUPAC Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)c2nc(-n3nc(C)cc3C)ccc2Cl)c(OC)c1
InChIInChI=1S/C21H21ClN4O5/c1-12-9-13(2)26(25-12)18-8-6-15(22)20(24-18)21(28)31-11-19(27)23-16-7-5-14(29-3)10-17(16)30-4/h5-10H,11H2,1-4H3,(H,23,27)
InChIKeyVQYJSIDXPWSFDZ-UHFFFAOYSA-N
XLogP3.35
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.88
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-oxo-2-(2-phenoxyanilino)ethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305481
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305542
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55469806
[2-(4-chloroanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305571
[2-oxo-2-(2-phenylanilino)ethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305252
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305332
[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-(difluoromethoxy)anilino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305269
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305489
[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55469714
(3,3-dimethyl-2-oxobutyl) 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305470
3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxamide
CID 55349924

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The IUPAC name of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (CID 55305321) is [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.
What is the SMILES notation for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The canonical SMILES for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is COc1ccc(NC(=O)COC(=O)c2nc(-n3nc(C)cc3C)ccc2Cl)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The InChIKey is VQYJSIDXPWSFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O5/c1-12-9-13(2)26(25-12)18-8-6-15(22)20(24-18)21(28)31-11-19(27)23-16-7-5-14(29-3)10-17(16)30-4/h5-10H,11H2,1-4H3,(H,23,27).
What are the key properties of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate has a molecular weight of 444.88 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is sourced from PubChem (CID 55305321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).