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

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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).