diethyl 2-[[(3-ethyl-1-methylpyrazol-5-yl)amino]methylidene]propanedioate

C14H21N3O4 — CID 11312464

IUPACdiethyl 2-[[(3-ethyl-1-methylpyrazol-5-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc(CC)nn1C)C(=O)OCC
InChIInChI=1S/C14H21N3O4/c1-5-10-8-12(17(4)16-10)15-9-11(13(18)20-6-2)14(19)21-7-3/h8-9,15H,5-7H2,1-4H3
InChIKeyVBIXOQSHFIWAHP-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.40
Rot. Bonds7

About diethyl 2-[[(3-ethyl-1-methylpyrazol-5-yl)amino]methylidene]propanedioate

diethyl 2-[[(3-ethyl-1-methylpyrazol-5-yl)amino]methylidene]propanedioate (PubChem CID 11312464) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is diethyl 2-[[(3-ethyl-1-methylpyrazol-5-yl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(3-ethyl-1-methylpyrazol-5-yl)amino]methylidene]propanedioate
PubChem CID11312464
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Namediethyl 2-[[(3-ethyl-1-methylpyrazol-5-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc(CC)nn1C)C(=O)OCC
InChIInChI=1S/C14H21N3O4/c1-5-10-8-12(17(4)16-10)15-9-11(13(18)20-6-2)14(19)21-7-3/h8-9,15H,5-7H2,1-4H3
InChIKeyVBIXOQSHFIWAHP-UHFFFAOYSA-N
XLogP1.40
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(3-ethyl-1-methylpyrazol-5-yl)amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(3-ethyl-1-methylpyrazol-5-yl)amino]methylidene]propanedioate (CID 11312464) is diethyl 2-[[(3-ethyl-1-methylpyrazol-5-yl)amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(3-ethyl-1-methylpyrazol-5-yl)amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(3-ethyl-1-methylpyrazol-5-yl)amino]methylidene]propanedioate is CCOC(=O)C(=CNc1cc(CC)nn1C)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(3-ethyl-1-methylpyrazol-5-yl)amino]methylidene]propanedioate?
The InChIKey is VBIXOQSHFIWAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-5-10-8-12(17(4)16-10)15-9-11(13(18)20-6-2)14(19)21-7-3/h8-9,15H,5-7H2,1-4H3.
What are the key properties of diethyl 2-[[(3-ethyl-1-methylpyrazol-5-yl)amino]methylidene]propanedioate?
diethyl 2-[[(3-ethyl-1-methylpyrazol-5-yl)amino]methylidene]propanedioate has a molecular weight of 295.34 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(3-ethyl-1-methylpyrazol-5-yl)amino]methylidene]propanedioate is sourced from PubChem (CID 11312464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).