3-methyl-4-[3-methyl-5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)penta-2,4-dienylidene]-1H-pyrazol-5-one

C14H16N4O2 — CID 54460368

IUPAC3-methyl-4-[3-methyl-5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)penta-2,4-dienylidene]-1H-pyrazol-5-one
SMILESCC(C=Cc1c(C)[nH][nH]c1=O)=CC=C1C(=O)NN=C1C
InChIInChI=1S/C14H16N4O2/c1-8(4-6-11-9(2)15-17-13(11)19)5-7-12-10(3)16-18-14(12)20/h4-7H,1-3H3,(H,17,19)(H2,16,18,20)
InChIKeyMMZHPHQEOULJPJ-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.40
Rot. Bonds3

About 3-methyl-4-[3-methyl-5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)penta-2,4-dienylidene]-1H-pyrazol-5-one

3-methyl-4-[3-methyl-5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)penta-2,4-dienylidene]-1H-pyrazol-5-one (PubChem CID 54460368) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 3-methyl-4-[3-methyl-5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)penta-2,4-dienylidene]-1H-pyrazol-5-one.

Molecular Properties

Compound Name3-methyl-4-[3-methyl-5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)penta-2,4-dienylidene]-1H-pyrazol-5-one
PubChem CID54460368
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name3-methyl-4-[3-methyl-5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)penta-2,4-dienylidene]-1H-pyrazol-5-one
SMILESCC(C=Cc1c(C)[nH][nH]c1=O)=CC=C1C(=O)NN=C1C
InChIInChI=1S/C14H16N4O2/c1-8(4-6-11-9(2)15-17-13(11)19)5-7-12-10(3)16-18-14(12)20/h4-7H,1-3H3,(H,17,19)(H2,16,18,20)
InChIKeyMMZHPHQEOULJPJ-UHFFFAOYSA-N
XLogP1.40
TPSA90.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-methyl-4-[3-methyl-5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)penta-2,4-dienylidene]-1H-pyrazol-5-one 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 3-methyl-4-[3-methyl-5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)penta-2,4-dienylidene]-1H-pyrazol-5-one?
The IUPAC name of 3-methyl-4-[3-methyl-5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)penta-2,4-dienylidene]-1H-pyrazol-5-one (CID 54460368) is 3-methyl-4-[3-methyl-5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)penta-2,4-dienylidene]-1H-pyrazol-5-one.
What is the SMILES notation for 3-methyl-4-[3-methyl-5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)penta-2,4-dienylidene]-1H-pyrazol-5-one?
The canonical SMILES for 3-methyl-4-[3-methyl-5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)penta-2,4-dienylidene]-1H-pyrazol-5-one is CC(C=Cc1c(C)[nH][nH]c1=O)=CC=C1C(=O)NN=C1C.
What is the InChIKey of 3-methyl-4-[3-methyl-5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)penta-2,4-dienylidene]-1H-pyrazol-5-one?
The InChIKey is MMZHPHQEOULJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-8(4-6-11-9(2)15-17-13(11)19)5-7-12-10(3)16-18-14(12)20/h4-7H,1-3H3,(H,17,19)(H2,16,18,20).
What are the key properties of 3-methyl-4-[3-methyl-5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)penta-2,4-dienylidene]-1H-pyrazol-5-one?
3-methyl-4-[3-methyl-5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)penta-2,4-dienylidene]-1H-pyrazol-5-one has a molecular weight of 272.31 g/mol, XLogP of 1.40, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-methyl-5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)penta-2,4-dienylidene]-1H-pyrazol-5-one is sourced from PubChem (CID 54460368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).