diethyl 2-[[(5-methyl-2-propylpyrazol-3-yl)amino]methylidene]propanedioate

C15H23N3O4 — CID 11404093

IUPACdiethyl 2-[[(5-methyl-2-propylpyrazol-3-yl)amino]methylidene]propanedioate
SMILESCCCn1nc(C)cc1NC=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H23N3O4/c1-5-8-18-13(9-11(4)17-18)16-10-12(14(19)21-6-2)15(20)22-7-3/h9-10,16H,5-8H2,1-4H3
InChIKeyQYFQLNIACIAABX-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.02
Rot. Bonds8

About diethyl 2-[[(5-methyl-2-propylpyrazol-3-yl)amino]methylidene]propanedioate

diethyl 2-[[(5-methyl-2-propylpyrazol-3-yl)amino]methylidene]propanedioate (PubChem CID 11404093) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is diethyl 2-[[(5-methyl-2-propylpyrazol-3-yl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(5-methyl-2-propylpyrazol-3-yl)amino]methylidene]propanedioate
PubChem CID11404093
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Namediethyl 2-[[(5-methyl-2-propylpyrazol-3-yl)amino]methylidene]propanedioate
SMILESCCCn1nc(C)cc1NC=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H23N3O4/c1-5-8-18-13(9-11(4)17-18)16-10-12(14(19)21-6-2)15(20)22-7-3/h9-10,16H,5-8H2,1-4H3
InChIKeyQYFQLNIACIAABX-UHFFFAOYSA-N
XLogP2.02
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.02
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-[[(5-methyl-2-propylpyrazol-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-[[(5-methyl-2-propylpyrazol-3-yl)amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(5-methyl-2-propylpyrazol-3-yl)amino]methylidene]propanedioate (CID 11404093) is diethyl 2-[[(5-methyl-2-propylpyrazol-3-yl)amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(5-methyl-2-propylpyrazol-3-yl)amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(5-methyl-2-propylpyrazol-3-yl)amino]methylidene]propanedioate is CCCn1nc(C)cc1NC=C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(5-methyl-2-propylpyrazol-3-yl)amino]methylidene]propanedioate?
The InChIKey is QYFQLNIACIAABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-5-8-18-13(9-11(4)17-18)16-10-12(14(19)21-6-2)15(20)22-7-3/h9-10,16H,5-8H2,1-4H3.
What are the key properties of diethyl 2-[[(5-methyl-2-propylpyrazol-3-yl)amino]methylidene]propanedioate?
diethyl 2-[[(5-methyl-2-propylpyrazol-3-yl)amino]methylidene]propanedioate has a molecular weight of 309.37 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(5-methyl-2-propylpyrazol-3-yl)amino]methylidene]propanedioate is sourced from PubChem (CID 11404093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).