5-(2-ethyl-3,5-dioxopiperazin-1-yl)-1,3-dimethylpyrazole-4-carboxylic acid

C12H16N4O4 — CID 66067185

IUPAC5-(2-ethyl-3,5-dioxopiperazin-1-yl)-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCCC1C(=O)NC(=O)CN1c1c(C(=O)O)c(C)nn1C
InChIInChI=1S/C12H16N4O4/c1-4-7-10(18)13-8(17)5-16(7)11-9(12(19)20)6(2)14-15(11)3/h7H,4-5H2,1-3H3,(H,19,20)(H,13,17,18)
InChIKeyMCBVBZIOKISNEC-UHFFFAOYSA-N
MW280.28 g/mol
LogP-0.33
Rot. Bonds3

About 5-(2-ethyl-3,5-dioxopiperazin-1-yl)-1,3-dimethylpyrazole-4-carboxylic acid

5-(2-ethyl-3,5-dioxopiperazin-1-yl)-1,3-dimethylpyrazole-4-carboxylic acid (PubChem CID 66067185) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 5-(2-ethyl-3,5-dioxopiperazin-1-yl)-1,3-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-ethyl-3,5-dioxopiperazin-1-yl)-1,3-dimethylpyrazole-4-carboxylic acid
PubChem CID66067185
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name5-(2-ethyl-3,5-dioxopiperazin-1-yl)-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCCC1C(=O)NC(=O)CN1c1c(C(=O)O)c(C)nn1C
InChIInChI=1S/C12H16N4O4/c1-4-7-10(18)13-8(17)5-16(7)11-9(12(19)20)6(2)14-15(11)3/h7H,4-5H2,1-3H3,(H,19,20)(H,13,17,18)
InChIKeyMCBVBZIOKISNEC-UHFFFAOYSA-N
XLogP-0.33
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-5-(2-methyl-3-oxopiperazin-1-yl)pyrazole-4-carboxylic acid
CID 63607319
4-(4-amino-3-ethyl-1-methylpyrazol-5-yl)-3-ethylpiperazine-2,6-dione
CID 66067136
3-[5-(2-ethyl-3-oxopiperazin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 77000446
4-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-methylbenzoic acid
CID 66067764
5-(3-ethylpiperidin-1-yl)-1,3-dimethylpyrazole-4-carboxylic acid
CID 43584669
3-amino-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid
CID 115935225
1,3-dimethyl-5-(2-methyl-3,5-dioxopiperazin-1-yl)pyrazole-4-carbaldehyde
CID 66060782
3-chloro-4-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid
CID 81152303
4-chloro-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid
CID 114845051
2-(2-ethyl-3-oxopiperazin-1-yl)-4,6-dimethylpyridine-3-carboxylic acid
CID 63604743
2-[2-(2-ethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazol-4-yl]acetic acid
CID 80576560
3-ethyl-4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-2,6-dione
CID 113387881

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethyl-3,5-dioxopiperazin-1-yl)-1,3-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 5-(2-ethyl-3,5-dioxopiperazin-1-yl)-1,3-dimethylpyrazole-4-carboxylic acid (CID 66067185) is 5-(2-ethyl-3,5-dioxopiperazin-1-yl)-1,3-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-ethyl-3,5-dioxopiperazin-1-yl)-1,3-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-(2-ethyl-3,5-dioxopiperazin-1-yl)-1,3-dimethylpyrazole-4-carboxylic acid is CCC1C(=O)NC(=O)CN1c1c(C(=O)O)c(C)nn1C.
What is the InChIKey of 5-(2-ethyl-3,5-dioxopiperazin-1-yl)-1,3-dimethylpyrazole-4-carboxylic acid?
The InChIKey is MCBVBZIOKISNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-4-7-10(18)13-8(17)5-16(7)11-9(12(19)20)6(2)14-15(11)3/h7H,4-5H2,1-3H3,(H,19,20)(H,13,17,18).
What are the key properties of 5-(2-ethyl-3,5-dioxopiperazin-1-yl)-1,3-dimethylpyrazole-4-carboxylic acid?
5-(2-ethyl-3,5-dioxopiperazin-1-yl)-1,3-dimethylpyrazole-4-carboxylic acid has a molecular weight of 280.28 g/mol, XLogP of -0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethyl-3,5-dioxopiperazin-1-yl)-1,3-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 66067185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).