dipropan-2-yl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate

C21H24N2O5 — CID 24748772

IUPACdipropan-2-yl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate
SMILESCC(C)OC(=O)C(=Cc1cnn(Cc2ccccc2)c(=O)c1)C(=O)OC(C)C
InChIInChI=1S/C21H24N2O5/c1-14(2)27-20(25)18(21(26)28-15(3)4)10-17-11-19(24)23(22-12-17)13-16-8-6-5-7-9-16/h5-12,14-15H,13H2,1-4H3
InChIKeyZJSNXLAUYKLPDW-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.58
Rot. Bonds7

About dipropan-2-yl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate

dipropan-2-yl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate (PubChem CID 24748772) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is dipropan-2-yl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate
PubChem CID24748772
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Namedipropan-2-yl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate
SMILESCC(C)OC(=O)C(=Cc1cnn(Cc2ccccc2)c(=O)c1)C(=O)OC(C)C
InChIInChI=1S/C21H24N2O5/c1-14(2)27-20(25)18(21(26)28-15(3)4)10-17-11-19(24)23(22-12-17)13-16-8-6-5-7-9-16/h5-12,14-15H,13H2,1-4H3
InChIKeyZJSNXLAUYKLPDW-UHFFFAOYSA-N
XLogP2.58
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.58
H-Bond Donors ≤ 50
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 dipropan-2-yl 2-[(1-benzyl-6-oxopyridazin-4-yl)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 dipropan-2-yl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate?
The IUPAC name of dipropan-2-yl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate (CID 24748772) is dipropan-2-yl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate.
What is the SMILES notation for dipropan-2-yl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate?
The canonical SMILES for dipropan-2-yl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate is CC(C)OC(=O)C(=Cc1cnn(Cc2ccccc2)c(=O)c1)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate?
The InChIKey is ZJSNXLAUYKLPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-14(2)27-20(25)18(21(26)28-15(3)4)10-17-11-19(24)23(22-12-17)13-16-8-6-5-7-9-16/h5-12,14-15H,13H2,1-4H3.
What are the key properties of dipropan-2-yl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate?
dipropan-2-yl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate has a molecular weight of 384.43 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate is sourced from PubChem (CID 24748772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).