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

C13H14N4O2 — CID 89240587

IUPAC3-methyl-4-[5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)penta-2,4-dienylidene]-1H-pyrazol-5-one
SMILESCC1=NNC(=O)C1=CC=CC=Cc1c(C)[nH][nH]c1=O
InChIInChI=1S/C13H14N4O2/c1-8-10(12(18)16-14-8)6-4-3-5-7-11-9(2)15-17-13(11)19/h3-7H,1-2H3,(H,16,18)(H2,15,17,19)
InChIKeyKJORZCFZNMTJIC-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.01
Rot. Bonds3

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

3-methyl-4-[5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)penta-2,4-dienylidene]-1H-pyrazol-5-one (PubChem CID 89240587) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 3-methyl-4-[5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)penta-2,4-dienylidene]-1H-pyrazol-5-one.

Molecular Properties

Compound Name3-methyl-4-[5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)penta-2,4-dienylidene]-1H-pyrazol-5-one
PubChem CID89240587
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name3-methyl-4-[5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)penta-2,4-dienylidene]-1H-pyrazol-5-one
SMILESCC1=NNC(=O)C1=CC=CC=Cc1c(C)[nH][nH]c1=O
InChIInChI=1S/C13H14N4O2/c1-8-10(12(18)16-14-8)6-4-3-5-7-11-9(2)15-17-13(11)19/h3-7H,1-2H3,(H,16,18)(H2,15,17,19)
InChIKeyKJORZCFZNMTJIC-UHFFFAOYSA-N
XLogP1.01
TPSA90.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.01
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-[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-[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-[5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)penta-2,4-dienylidene]-1H-pyrazol-5-one (CID 89240587) is 3-methyl-4-[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-[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-[5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)penta-2,4-dienylidene]-1H-pyrazol-5-one is CC1=NNC(=O)C1=CC=CC=Cc1c(C)[nH][nH]c1=O.
What is the InChIKey of 3-methyl-4-[5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)penta-2,4-dienylidene]-1H-pyrazol-5-one?
The InChIKey is KJORZCFZNMTJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-8-10(12(18)16-14-8)6-4-3-5-7-11-9(2)15-17-13(11)19/h3-7H,1-2H3,(H,16,18)(H2,15,17,19).
What are the key properties of 3-methyl-4-[5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)penta-2,4-dienylidene]-1H-pyrazol-5-one?
3-methyl-4-[5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)penta-2,4-dienylidene]-1H-pyrazol-5-one has a molecular weight of 258.28 g/mol, XLogP of 1.01, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)penta-2,4-dienylidene]-1H-pyrazol-5-one is sourced from PubChem (CID 89240587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).