(4E)-5-methyl-4-[(4-morpholin-4-ylphenyl)methylidene]-2-phenylpyrazol-3-one

C21H21N3O2 — CID 5287153

IUPAC(4E)-5-methyl-4-[(4-morpholin-4-ylphenyl)methylidene]-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H21N3O2/c1-16-20(21(25)24(22-16)19-5-3-2-4-6-19)15-17-7-9-18(10-8-17)23-11-13-26-14-12-23/h2-10,15H,11-14H2,1H3/b20-15+
InChIKeyWUZHJIFMODEWKI-HMMYKYKNSA-N
MW347.42 g/mol
LogP3.33
Rot. Bonds3

About (4E)-5-methyl-4-[(4-morpholin-4-ylphenyl)methylidene]-2-phenylpyrazol-3-one

(4E)-5-methyl-4-[(4-morpholin-4-ylphenyl)methylidene]-2-phenylpyrazol-3-one (PubChem CID 5287153) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is (4E)-5-methyl-4-[(4-morpholin-4-ylphenyl)methylidene]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-5-methyl-4-[(4-morpholin-4-ylphenyl)methylidene]-2-phenylpyrazol-3-one
PubChem CID5287153
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name(4E)-5-methyl-4-[(4-morpholin-4-ylphenyl)methylidene]-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H21N3O2/c1-16-20(21(25)24(22-16)19-5-3-2-4-6-19)15-17-7-9-18(10-8-17)23-11-13-26-14-12-23/h2-10,15H,11-14H2,1H3/b20-15+
InChIKeyWUZHJIFMODEWKI-HMMYKYKNSA-N
XLogP3.33
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-5-methyl-4-[(4-morpholin-4-ylphenyl)methylidene]-2-phenylpyrazol-3-one?
The IUPAC name of (4E)-5-methyl-4-[(4-morpholin-4-ylphenyl)methylidene]-2-phenylpyrazol-3-one (CID 5287153) is (4E)-5-methyl-4-[(4-morpholin-4-ylphenyl)methylidene]-2-phenylpyrazol-3-one.
What is the SMILES notation for (4E)-5-methyl-4-[(4-morpholin-4-ylphenyl)methylidene]-2-phenylpyrazol-3-one?
The canonical SMILES for (4E)-5-methyl-4-[(4-morpholin-4-ylphenyl)methylidene]-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(N2CCOCC2)cc1.
What is the InChIKey of (4E)-5-methyl-4-[(4-morpholin-4-ylphenyl)methylidene]-2-phenylpyrazol-3-one?
The InChIKey is WUZHJIFMODEWKI-HMMYKYKNSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-16-20(21(25)24(22-16)19-5-3-2-4-6-19)15-17-7-9-18(10-8-17)23-11-13-26-14-12-23/h2-10,15H,11-14H2,1H3/b20-15+.
What are the key properties of (4E)-5-methyl-4-[(4-morpholin-4-ylphenyl)methylidene]-2-phenylpyrazol-3-one?
(4E)-5-methyl-4-[(4-morpholin-4-ylphenyl)methylidene]-2-phenylpyrazol-3-one has a molecular weight of 347.42 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-methyl-4-[(4-morpholin-4-ylphenyl)methylidene]-2-phenylpyrazol-3-one is sourced from PubChem (CID 5287153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).