4-cyclohexa-2,5-dien-1-ylidene-5-methyl-2-propan-2-ylpyrazol-3-one

C13H16N2O — CID 23534330

IUPAC4-cyclohexa-2,5-dien-1-ylidene-5-methyl-2-propan-2-ylpyrazol-3-one
SMILESCC1=NN(C(C)C)C(=O)C1=C1C=CCC=C1
InChIInChI=1S/C13H16N2O/c1-9(2)15-13(16)12(10(3)14-15)11-7-5-4-6-8-11/h5-9H,4H2,1-3H3
InChIKeyDLUZYFFOXGWMQV-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.43
Rot. Bonds1

About 4-cyclohexa-2,5-dien-1-ylidene-5-methyl-2-propan-2-ylpyrazol-3-one

4-cyclohexa-2,5-dien-1-ylidene-5-methyl-2-propan-2-ylpyrazol-3-one (PubChem CID 23534330) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 4-cyclohexa-2,5-dien-1-ylidene-5-methyl-2-propan-2-ylpyrazol-3-one.

Molecular Properties

Compound Name4-cyclohexa-2,5-dien-1-ylidene-5-methyl-2-propan-2-ylpyrazol-3-one
PubChem CID23534330
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name4-cyclohexa-2,5-dien-1-ylidene-5-methyl-2-propan-2-ylpyrazol-3-one
SMILESCC1=NN(C(C)C)C(=O)C1=C1C=CCC=C1
InChIInChI=1S/C13H16N2O/c1-9(2)15-13(16)12(10(3)14-15)11-7-5-4-6-8-11/h5-9H,4H2,1-3H3
InChIKeyDLUZYFFOXGWMQV-UHFFFAOYSA-N
XLogP2.43
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-cyclohexa-2,5-dien-1-ylidene-5-methyl-2-propan-2-ylpyrazol-3-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 4-cyclohexa-2,5-dien-1-ylidene-5-methyl-2-propan-2-ylpyrazol-3-one?
The IUPAC name of 4-cyclohexa-2,5-dien-1-ylidene-5-methyl-2-propan-2-ylpyrazol-3-one (CID 23534330) is 4-cyclohexa-2,5-dien-1-ylidene-5-methyl-2-propan-2-ylpyrazol-3-one.
What is the SMILES notation for 4-cyclohexa-2,5-dien-1-ylidene-5-methyl-2-propan-2-ylpyrazol-3-one?
The canonical SMILES for 4-cyclohexa-2,5-dien-1-ylidene-5-methyl-2-propan-2-ylpyrazol-3-one is CC1=NN(C(C)C)C(=O)C1=C1C=CCC=C1.
What is the InChIKey of 4-cyclohexa-2,5-dien-1-ylidene-5-methyl-2-propan-2-ylpyrazol-3-one?
The InChIKey is DLUZYFFOXGWMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-9(2)15-13(16)12(10(3)14-15)11-7-5-4-6-8-11/h5-9H,4H2,1-3H3.
What are the key properties of 4-cyclohexa-2,5-dien-1-ylidene-5-methyl-2-propan-2-ylpyrazol-3-one?
4-cyclohexa-2,5-dien-1-ylidene-5-methyl-2-propan-2-ylpyrazol-3-one has a molecular weight of 216.28 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-2,5-dien-1-ylidene-5-methyl-2-propan-2-ylpyrazol-3-one is sourced from PubChem (CID 23534330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).