[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate

C22H22N4O4 — CID 55645010

IUPAC[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
SMILESCCC(=O)Nc1ccc(C(=O)COC(=O)c2ccc(-n3nc(C)cc3C)nc2)cc1
InChIInChI=1S/C22H22N4O4/c1-4-21(28)24-18-8-5-16(6-9-18)19(27)13-30-22(29)17-7-10-20(23-12-17)26-15(3)11-14(2)25-26/h5-12H,4,13H2,1-3H3,(H,24,28)
InChIKeyOEQZTZXDZHPEOE-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.27
Rot. Bonds7

About [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate

[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate (PubChem CID 55645010) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
PubChem CID55645010
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
SMILESCCC(=O)Nc1ccc(C(=O)COC(=O)c2ccc(-n3nc(C)cc3C)nc2)cc1
InChIInChI=1S/C22H22N4O4/c1-4-21(28)24-18-8-5-16(6-9-18)19(27)13-30-22(29)17-7-10-20(23-12-17)26-15(3)11-14(2)25-26/h5-12H,4,13H2,1-3H3,(H,24,28)
InChIKeyOEQZTZXDZHPEOE-UHFFFAOYSA-N
XLogP3.27
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-benzamidophenyl)-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55644829
[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55644815
[2-(butylamino)-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55704701
[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55704157
butyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55703799
(2-oxo-2-propan-2-yloxyethyl) 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55704824
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55703842
[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55644915
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-methylbenzoate
CID 7971864
(4-methoxycarbonylphenyl)methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55704944
[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55644909
[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55644929

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate (CID 55645010) is [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate is CCC(=O)Nc1ccc(C(=O)COC(=O)c2ccc(-n3nc(C)cc3C)nc2)cc1.
What is the InChIKey of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
The InChIKey is OEQZTZXDZHPEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-4-21(28)24-18-8-5-16(6-9-18)19(27)13-30-22(29)17-7-10-20(23-12-17)26-15(3)11-14(2)25-26/h5-12H,4,13H2,1-3H3,(H,24,28).
What are the key properties of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate has a molecular weight of 406.44 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate is sourced from PubChem (CID 55645010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).