(4E)-4-(dimethylaminomethylidene)-5-methyl-2-phenylpyrazol-3-one

C13H15N3O — CID 2799571

IUPAC(4E)-4-(dimethylaminomethylidene)-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/N(C)C
InChIInChI=1S/C13H15N3O/c1-10-12(9-15(2)3)13(17)16(14-10)11-7-5-4-6-8-11/h4-9H,1-3H3/b12-9+
InChIKeyZKMQJGARZNSQNV-FMIVXFBMSA-N
MW229.28 g/mol
LogP1.85
Rot. Bonds2

About (4E)-4-(dimethylaminomethylidene)-5-methyl-2-phenylpyrazol-3-one

(4E)-4-(dimethylaminomethylidene)-5-methyl-2-phenylpyrazol-3-one (PubChem CID 2799571) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is (4E)-4-(dimethylaminomethylidene)-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-(dimethylaminomethylidene)-5-methyl-2-phenylpyrazol-3-one
PubChem CID2799571
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name(4E)-4-(dimethylaminomethylidene)-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/N(C)C
InChIInChI=1S/C13H15N3O/c1-10-12(9-15(2)3)13(17)16(14-10)11-7-5-4-6-8-11/h4-9H,1-3H3/b12-9+
InChIKeyZKMQJGARZNSQNV-FMIVXFBMSA-N
XLogP1.85
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.85
H-Bond Donors ≤ 50
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'}

Analyze (4E)-4-(dimethylaminomethylidene)-5-methyl-2-phenylpyrazol-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

Related Compounds

(4Z)-5-methyl-2-phenyl-4-[(N-phenylanilino)methylidene]pyrazol-3-one
CID 6081178
(4E)-4-(diethylaminomethylidene)-5-methyl-2-phenylpyrazol-3-one
CID 6383687
(4Z)-4-[[benzyl(hydroxy)amino]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 2860693
(4E)-4-[(4-fluorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6537766
(4E)-5-methyl-2-phenyl-4-[(E)-3-phenylprop-2-enylidene]pyrazol-3-one
CID 6339121
(4E)-5-methyl-2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one
CID 94844047
4-[(1-ethylpyrazol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4774616
4-[(2-bromophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132897067
5-methyl-4-[[4-[4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methylamino]phenyl]anilino]methylidene]-2-phenylpyrazol-3-one
CID 6833105
(4E)-4-[(4-ethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 692965
azane;5-methyl-2-phenyl-4-(thiophen-2-ylmethylidene)pyrazol-3-one
CID 70272256
(4Z)-4-[1-(dimethylamino)ethylidene]-5-methyl-2-phenylpyrazol-3-one
CID 177488146

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(dimethylaminomethylidene)-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4E)-4-(dimethylaminomethylidene)-5-methyl-2-phenylpyrazol-3-one (CID 2799571) is (4E)-4-(dimethylaminomethylidene)-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4E)-4-(dimethylaminomethylidene)-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4E)-4-(dimethylaminomethylidene)-5-methyl-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C/N(C)C.
What is the InChIKey of (4E)-4-(dimethylaminomethylidene)-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is ZKMQJGARZNSQNV-FMIVXFBMSA-N. The full InChI is InChI=1S/C13H15N3O/c1-10-12(9-15(2)3)13(17)16(14-10)11-7-5-4-6-8-11/h4-9H,1-3H3/b12-9+.
What are the key properties of (4E)-4-(dimethylaminomethylidene)-5-methyl-2-phenylpyrazol-3-one?
(4E)-4-(dimethylaminomethylidene)-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 229.28 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(dimethylaminomethylidene)-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 2799571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).