4-ethyl-N-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-2,3-dioxopiperazine-1-carboxamide

C17H20N6O3 — CID 122275494

IUPAC4-ethyl-N-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-2,3-dioxopiperazine-1-carboxamide
SMILESCCN1CCN(C(=O)NCc2cccnc2-c2cnn(C)c2)C(=O)C1=O
InChIInChI=1S/C17H20N6O3/c1-3-22-7-8-23(16(25)15(22)24)17(26)19-9-12-5-4-6-18-14(12)13-10-20-21(2)11-13/h4-6,10-11H,3,7-9H2,1-2H3,(H,19,26)
InChIKeyCVOKBTCPSAYDEZ-UHFFFAOYSA-N
MW356.39 g/mol
LogP0.38
Rot. Bonds4

About 4-ethyl-N-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-2,3-dioxopiperazine-1-carboxamide

4-ethyl-N-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-2,3-dioxopiperazine-1-carboxamide (PubChem CID 122275494) has the molecular formula C17H20N6O3 and a molecular weight of 356.39 g/mol. Its IUPAC name is 4-ethyl-N-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-2,3-dioxopiperazine-1-carboxamide.

Molecular Properties

Compound Name4-ethyl-N-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-2,3-dioxopiperazine-1-carboxamide
PubChem CID122275494
Molecular FormulaC17H20N6O3
Molecular Weight356.39 g/mol
Exact Mass356.16
IUPAC Name4-ethyl-N-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-2,3-dioxopiperazine-1-carboxamide
SMILESCCN1CCN(C(=O)NCc2cccnc2-c2cnn(C)c2)C(=O)C1=O
InChIInChI=1S/C17H20N6O3/c1-3-22-7-8-23(16(25)15(22)24)17(26)19-9-12-5-4-6-18-14(12)13-10-20-21(2)11-13/h4-6,10-11H,3,7-9H2,1-2H3,(H,19,26)
InChIKeyCVOKBTCPSAYDEZ-UHFFFAOYSA-N
XLogP0.38
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-3-propylurea
CID 122275511
2-(1,3-dioxoisoindol-2-yl)-N-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]acetamide
CID 122275349
1-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-3-(pyridin-3-ylmethyl)urea
CID 122275480
4-methoxy-N-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]benzamide
CID 122275224
2-cyclopentyl-N-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]acetamide
CID 121022795
(1-methylpiperidin-4-yl) N-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]carbamate
CID 122275461
N-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-2-thiophen-3-ylacetamide
CID 122275410
1-benzhydryl-3-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]urea
CID 122275518
N-[2-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methylamino]-2-oxoethyl]benzamide
CID 122275351
pyridin-2-ylmethyl N-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]carbamate
CID 121022836
3-(4-methoxyphenyl)-N-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]propanamide
CID 122275254
2,3,4-trimethoxy-N-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]benzamide
CID 122275363

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-2,3-dioxopiperazine-1-carboxamide?
The IUPAC name of 4-ethyl-N-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-2,3-dioxopiperazine-1-carboxamide (CID 122275494) is 4-ethyl-N-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-2,3-dioxopiperazine-1-carboxamide.
What is the SMILES notation for 4-ethyl-N-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-2,3-dioxopiperazine-1-carboxamide?
The canonical SMILES for 4-ethyl-N-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-2,3-dioxopiperazine-1-carboxamide is CCN1CCN(C(=O)NCc2cccnc2-c2cnn(C)c2)C(=O)C1=O.
What is the InChIKey of 4-ethyl-N-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-2,3-dioxopiperazine-1-carboxamide?
The InChIKey is CVOKBTCPSAYDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O3/c1-3-22-7-8-23(16(25)15(22)24)17(26)19-9-12-5-4-6-18-14(12)13-10-20-21(2)11-13/h4-6,10-11H,3,7-9H2,1-2H3,(H,19,26).
What are the key properties of 4-ethyl-N-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-2,3-dioxopiperazine-1-carboxamide?
4-ethyl-N-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-2,3-dioxopiperazine-1-carboxamide has a molecular weight of 356.39 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-2,3-dioxopiperazine-1-carboxamide is sourced from PubChem (CID 122275494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).