4-[[2-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]amino]-4-oxobutanoic acid

C17H20N4O5 — CID 2740945

IUPAC4-[[2-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]amino]-4-oxobutanoic acid
SMILESCCOC(=O)c1c(C)nn(-c2ncccc2NC(=O)CCC(=O)O)c1C
InChIInChI=1S/C17H20N4O5/c1-4-26-17(25)15-10(2)20-21(11(15)3)16-12(6-5-9-18-16)19-13(22)7-8-14(23)24/h5-6,9H,4,7-8H2,1-3H3,(H,19,22)(H,23,24)
InChIKeyHLDLVNSTUHPKAE-UHFFFAOYSA-N
MW360.37 g/mol
LogP1.86
Rot. Bonds7

About 4-[[2-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]amino]-4-oxobutanoic acid

4-[[2-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]amino]-4-oxobutanoic acid (PubChem CID 2740945) has the molecular formula C17H20N4O5 and a molecular weight of 360.37 g/mol. Its IUPAC name is 4-[[2-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[2-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]amino]-4-oxobutanoic acid
PubChem CID2740945
Molecular FormulaC17H20N4O5
Molecular Weight360.37 g/mol
Exact Mass360.14
IUPAC Name4-[[2-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]amino]-4-oxobutanoic acid
SMILESCCOC(=O)c1c(C)nn(-c2ncccc2NC(=O)CCC(=O)O)c1C
InChIInChI=1S/C17H20N4O5/c1-4-26-17(25)15-10(2)20-21(11(15)3)16-12(6-5-9-18-16)19-13(22)7-8-14(23)24/h5-6,9H,4,7-8H2,1-3H3,(H,19,22)(H,23,24)
InChIKeyHLDLVNSTUHPKAE-UHFFFAOYSA-N
XLogP1.86
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[2-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

ethyl 1-methyl-5-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-ylcarbamoyl)-1H-pyrazole-4-carboxylate
CID 57377633
ethyl 5-(2-(dimethylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-ylcarbamoyl)-1-methyl-1H-pyrazole-4-carboxylate
CID 67774271
ethyl 5-(2-(ethyl(methyl)amino)-[1,2,4]triazolo[1,5-a]pyridin-7-ylcarbamoyl)-1-methyl-1H-pyrazole-4-carboxylate
CID 67775879
Ethyl 5-[[2-[cyclopropyl(methyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]carbamoyl]-1-methylpyrazole-4-carboxylate
CID 67776168
1-methyl-5-(2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyridin-7-ylcarbamoyl)-1H-pyrazole-4-carboxylic acid ethyl ester
CID 67776385
ethyl 1-(5-{[(ethylamino)carbonyl]amino}-2-pyridinyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate
CID 1477623
ethyl 5-(2-isopropyl-[1,2,4]triazolo[1,5-a]pyridin-7-ylcarbamoyl)-1-methyl-1H-pyrazole-4-carboxylate
CID 67775033
1-Methyl-5-(2-morpholino-[1,2,4]triazolo[1,5-a]pyridin-6-ylcarbamoyl)-1H-pyrazole-4-carboxylic acid
CID 89464309
1-methyl-5-(2-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-6-ylcarbamoyl)-1H-pyrazole-4-carboxylic acid ethyl ester
CID 89464721
3-[[2-(3,5-Dimethylpyrazol-1-yl)-5-ethoxycarbonylpyrimidin-4-yl]amino]benzoic acid
CID 662434
ethyl 1-(3-{[(isopropylamino)carbonyl]amino}-2-pyridyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate
CID 2740958
Ethyl 1-methyl-5-[(1-pyridin-2-ylimidazol-4-yl)carbamoyl]pyrazole-4-carboxylate
CID 165415312

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[2-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]amino]-4-oxobutanoic acid (CID 2740945) is 4-[[2-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[2-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[2-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]amino]-4-oxobutanoic acid is CCOC(=O)c1c(C)nn(-c2ncccc2NC(=O)CCC(=O)O)c1C.
What is the InChIKey of 4-[[2-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]amino]-4-oxobutanoic acid?
The InChIKey is HLDLVNSTUHPKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5/c1-4-26-17(25)15-10(2)20-21(11(15)3)16-12(6-5-9-18-16)19-13(22)7-8-14(23)24/h5-6,9H,4,7-8H2,1-3H3,(H,19,22)(H,23,24).
What are the key properties of 4-[[2-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]amino]-4-oxobutanoic acid?
4-[[2-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]amino]-4-oxobutanoic acid has a molecular weight of 360.37 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 2740945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).