diethyl 2-[(1-methylpyrazole-4-carbonyl)amino]propanedioate

C12H17N3O5 — CID 33247932

IUPACdiethyl 2-[(1-methylpyrazole-4-carbonyl)amino]propanedioate
SMILESCCOC(=O)C(NC(=O)c1cnn(C)c1)C(=O)OCC
InChIInChI=1S/C12H17N3O5/c1-4-19-11(17)9(12(18)20-5-2)14-10(16)8-6-13-15(3)7-8/h6-7,9H,4-5H2,1-3H3,(H,14,16)
InChIKeyVIUBFUQKCFDKFG-UHFFFAOYSA-N
MW283.28 g/mol
LogP-0.36
Rot. Bonds6

About diethyl 2-[(1-methylpyrazole-4-carbonyl)amino]propanedioate

diethyl 2-[(1-methylpyrazole-4-carbonyl)amino]propanedioate (PubChem CID 33247932) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is diethyl 2-[(1-methylpyrazole-4-carbonyl)amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1-methylpyrazole-4-carbonyl)amino]propanedioate
PubChem CID33247932
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Namediethyl 2-[(1-methylpyrazole-4-carbonyl)amino]propanedioate
SMILESCCOC(=O)C(NC(=O)c1cnn(C)c1)C(=O)OCC
InChIInChI=1S/C12H17N3O5/c1-4-19-11(17)9(12(18)20-5-2)14-10(16)8-6-13-15(3)7-8/h6-7,9H,4-5H2,1-3H3,(H,14,16)
InChIKeyVIUBFUQKCFDKFG-UHFFFAOYSA-N
XLogP-0.36
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1-methylpyrazole-4-carbonyl)amino]propanedioate?
The IUPAC name of diethyl 2-[(1-methylpyrazole-4-carbonyl)amino]propanedioate (CID 33247932) is diethyl 2-[(1-methylpyrazole-4-carbonyl)amino]propanedioate.
What is the SMILES notation for diethyl 2-[(1-methylpyrazole-4-carbonyl)amino]propanedioate?
The canonical SMILES for diethyl 2-[(1-methylpyrazole-4-carbonyl)amino]propanedioate is CCOC(=O)C(NC(=O)c1cnn(C)c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(1-methylpyrazole-4-carbonyl)amino]propanedioate?
The InChIKey is VIUBFUQKCFDKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-4-19-11(17)9(12(18)20-5-2)14-10(16)8-6-13-15(3)7-8/h6-7,9H,4-5H2,1-3H3,(H,14,16).
What are the key properties of diethyl 2-[(1-methylpyrazole-4-carbonyl)amino]propanedioate?
diethyl 2-[(1-methylpyrazole-4-carbonyl)amino]propanedioate has a molecular weight of 283.28 g/mol, XLogP of -0.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1-methylpyrazole-4-carbonyl)amino]propanedioate is sourced from PubChem (CID 33247932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).