1,3-dimethyl-5-(2-methyl-3,5-dioxopiperazin-1-yl)pyrazole-4-carbaldehyde

C11H14N4O3 — CID 66060782

IUPAC1,3-dimethyl-5-(2-methyl-3,5-dioxopiperazin-1-yl)pyrazole-4-carbaldehyde
SMILESCc1nn(C)c(N2CC(=O)NC(=O)C2C)c1C=O
InChIInChI=1S/C11H14N4O3/c1-6-8(5-16)11(14(3)13-6)15-4-9(17)12-10(18)7(15)2/h5,7H,4H2,1-3H3,(H,12,17,18)
InChIKeyPUKXQDCAJOEIAL-UHFFFAOYSA-N
MW250.26 g/mol
LogP-0.61
Rot. Bonds2

About 1,3-dimethyl-5-(2-methyl-3,5-dioxopiperazin-1-yl)pyrazole-4-carbaldehyde

1,3-dimethyl-5-(2-methyl-3,5-dioxopiperazin-1-yl)pyrazole-4-carbaldehyde (PubChem CID 66060782) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is 1,3-dimethyl-5-(2-methyl-3,5-dioxopiperazin-1-yl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1,3-dimethyl-5-(2-methyl-3,5-dioxopiperazin-1-yl)pyrazole-4-carbaldehyde
PubChem CID66060782
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name1,3-dimethyl-5-(2-methyl-3,5-dioxopiperazin-1-yl)pyrazole-4-carbaldehyde
SMILESCc1nn(C)c(N2CC(=O)NC(=O)C2C)c1C=O
InChIInChI=1S/C11H14N4O3/c1-6-8(5-16)11(14(3)13-6)15-4-9(17)12-10(18)7(15)2/h5,7H,4H2,1-3H3,(H,12,17,18)
InChIKeyPUKXQDCAJOEIAL-UHFFFAOYSA-N
XLogP-0.61
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-amino-3-methyl-1-propylpyrazol-5-yl)-3-methylpiperazine-2,6-dione
CID 66062479
4-(4-amino-1-ethyl-3-methylpyrazol-5-yl)-3-methylpiperazine-2,6-dione
CID 66061316
5-(3,4-dimethylpyrrolidin-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde
CID 79189203
2-fluoro-6-(2-methyl-3,5-dioxopiperazin-1-yl)benzaldehyde
CID 114065144
5-(2-ethyl-3,5-dioxopiperazin-1-yl)-1,3-dimethylpyrazole-4-carboxylic acid
CID 66067185
5-(4-ethyl-4-methylpiperidin-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde
CID 63158446
5-(4-cyclopropylpiperazin-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde
CID 61441855
5-[3-(diethylamino)pyrrolidin-1-yl]-1,3-dimethylpyrazole-4-carbaldehyde
CID 55158986
3-(2-methyl-3,5-dioxopiperazin-1-yl)propanal
CID 66060825
5,6-dimethyl-3-(2-methyl-3,5-dioxopiperazin-1-yl)pyridazine-4-carbonitrile
CID 66076013
5-(4,4-dimethylazepan-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde
CID 65281403
5-[cyclopropyl(methyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde
CID 43265102

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(2-methyl-3,5-dioxopiperazin-1-yl)pyrazole-4-carbaldehyde?
The IUPAC name of 1,3-dimethyl-5-(2-methyl-3,5-dioxopiperazin-1-yl)pyrazole-4-carbaldehyde (CID 66060782) is 1,3-dimethyl-5-(2-methyl-3,5-dioxopiperazin-1-yl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1,3-dimethyl-5-(2-methyl-3,5-dioxopiperazin-1-yl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1,3-dimethyl-5-(2-methyl-3,5-dioxopiperazin-1-yl)pyrazole-4-carbaldehyde is Cc1nn(C)c(N2CC(=O)NC(=O)C2C)c1C=O.
What is the InChIKey of 1,3-dimethyl-5-(2-methyl-3,5-dioxopiperazin-1-yl)pyrazole-4-carbaldehyde?
The InChIKey is PUKXQDCAJOEIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3/c1-6-8(5-16)11(14(3)13-6)15-4-9(17)12-10(18)7(15)2/h5,7H,4H2,1-3H3,(H,12,17,18).
What are the key properties of 1,3-dimethyl-5-(2-methyl-3,5-dioxopiperazin-1-yl)pyrazole-4-carbaldehyde?
1,3-dimethyl-5-(2-methyl-3,5-dioxopiperazin-1-yl)pyrazole-4-carbaldehyde has a molecular weight of 250.26 g/mol, XLogP of -0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(2-methyl-3,5-dioxopiperazin-1-yl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 66060782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).