[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 6-pyrazol-1-ylpyridine-3-carboxylate

C20H20N4O6 — CID 55521972

IUPAC[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 6-pyrazol-1-ylpyridine-3-carboxylate
SMILESCOc1cc(NC(=O)COC(=O)c2ccc(-n3cccn3)nc2)cc(OC)c1OC
InChIInChI=1S/C20H20N4O6/c1-27-15-9-14(10-16(28-2)19(15)29-3)23-18(25)12-30-20(26)13-5-6-17(21-11-13)24-8-4-7-22-24/h4-11H,12H2,1-3H3,(H,23,25)
InChIKeyWPQZCEMSSDSZIK-UHFFFAOYSA-N
MW412.40 g/mol
LogP2.09
Rot. Bonds8

About [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 6-pyrazol-1-ylpyridine-3-carboxylate

[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 6-pyrazol-1-ylpyridine-3-carboxylate (PubChem CID 55521972) has the molecular formula C20H20N4O6 and a molecular weight of 412.40 g/mol. Its IUPAC name is [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 6-pyrazol-1-ylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 6-pyrazol-1-ylpyridine-3-carboxylate
PubChem CID55521972
Molecular FormulaC20H20N4O6
Molecular Weight412.40 g/mol
Exact Mass412.14
IUPAC Name[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 6-pyrazol-1-ylpyridine-3-carboxylate
SMILESCOc1cc(NC(=O)COC(=O)c2ccc(-n3cccn3)nc2)cc(OC)c1OC
InChIInChI=1S/C20H20N4O6/c1-27-15-9-14(10-16(28-2)19(15)29-3)23-18(25)12-30-20(26)13-5-6-17(21-11-13)24-8-4-7-22-24/h4-11H,12H2,1-3H3,(H,23,25)
InChIKeyWPQZCEMSSDSZIK-UHFFFAOYSA-N
XLogP2.09
TPSA113.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 6-pyrazol-1-ylpyridine-3-carboxylate
CID 55522398
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-methyl-3-pyrrol-1-ylbenzoate
CID 46694483
(3,5-dimethylphenyl)methyl 6-pyrazol-1-ylpyridine-3-carboxylate
CID 18166859
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] furan-3-carboxylate
CID 46649127
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 9201449
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate
CID 18166861
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 3-methoxy-4-phenylmethoxybenzoate
CID 40960600
[2-(benzylcarbamoylamino)-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate
CID 55522760
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2579980
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 5-bromopyridine-3-carboxylate
CID 2605916
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 6-pyrazol-1-ylpyridine-3-carboxylate
CID 55522584
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 32690095

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 6-pyrazol-1-ylpyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 6-pyrazol-1-ylpyridine-3-carboxylate (CID 55521972) is [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 6-pyrazol-1-ylpyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 6-pyrazol-1-ylpyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 6-pyrazol-1-ylpyridine-3-carboxylate is COc1cc(NC(=O)COC(=O)c2ccc(-n3cccn3)nc2)cc(OC)c1OC.
What is the InChIKey of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 6-pyrazol-1-ylpyridine-3-carboxylate?
The InChIKey is WPQZCEMSSDSZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O6/c1-27-15-9-14(10-16(28-2)19(15)29-3)23-18(25)12-30-20(26)13-5-6-17(21-11-13)24-8-4-7-22-24/h4-11H,12H2,1-3H3,(H,23,25).
What are the key properties of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 6-pyrazol-1-ylpyridine-3-carboxylate?
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 6-pyrazol-1-ylpyridine-3-carboxylate has a molecular weight of 412.40 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 6-pyrazol-1-ylpyridine-3-carboxylate is sourced from PubChem (CID 55521972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).