diethyl 2-[[(2,5-dimethylpyrazol-3-yl)amino]methylidene]propanedioate

C13H19N3O4 — CID 2778616

IUPACdiethyl 2-[[(2,5-dimethylpyrazol-3-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc(C)nn1C)C(=O)OCC
InChIInChI=1S/C13H19N3O4/c1-5-19-12(17)10(13(18)20-6-2)8-14-11-7-9(3)15-16(11)4/h7-8,14H,5-6H2,1-4H3
InChIKeyPFQPORNTOSYJRQ-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.15
Rot. Bonds6

About diethyl 2-[[(2,5-dimethylpyrazol-3-yl)amino]methylidene]propanedioate

diethyl 2-[[(2,5-dimethylpyrazol-3-yl)amino]methylidene]propanedioate (PubChem CID 2778616) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is diethyl 2-[[(2,5-dimethylpyrazol-3-yl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(2,5-dimethylpyrazol-3-yl)amino]methylidene]propanedioate
PubChem CID2778616
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Namediethyl 2-[[(2,5-dimethylpyrazol-3-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc(C)nn1C)C(=O)OCC
InChIInChI=1S/C13H19N3O4/c1-5-19-12(17)10(13(18)20-6-2)8-14-11-7-9(3)15-16(11)4/h7-8,14H,5-6H2,1-4H3
InChIKeyPFQPORNTOSYJRQ-UHFFFAOYSA-N
XLogP1.15
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.15
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'}

Analyze diethyl 2-[[(2,5-dimethylpyrazol-3-yl)amino]methylidene]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(2,5-dimethylpyrazol-3-yl)amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(2,5-dimethylpyrazol-3-yl)amino]methylidene]propanedioate (CID 2778616) is diethyl 2-[[(2,5-dimethylpyrazol-3-yl)amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(2,5-dimethylpyrazol-3-yl)amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(2,5-dimethylpyrazol-3-yl)amino]methylidene]propanedioate is CCOC(=O)C(=CNc1cc(C)nn1C)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(2,5-dimethylpyrazol-3-yl)amino]methylidene]propanedioate?
The InChIKey is PFQPORNTOSYJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-5-19-12(17)10(13(18)20-6-2)8-14-11-7-9(3)15-16(11)4/h7-8,14H,5-6H2,1-4H3.
What are the key properties of diethyl 2-[[(2,5-dimethylpyrazol-3-yl)amino]methylidene]propanedioate?
diethyl 2-[[(2,5-dimethylpyrazol-3-yl)amino]methylidene]propanedioate has a molecular weight of 281.31 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(2,5-dimethylpyrazol-3-yl)amino]methylidene]propanedioate is sourced from PubChem (CID 2778616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).