(4E)-5-methyl-2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one

C20H20N2O — CID 94844047

IUPAC(4E)-5-methyl-2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1c(C)cc(C)cc1C
InChIInChI=1S/C20H20N2O/c1-13-10-14(2)18(15(3)11-13)12-19-16(4)21-22(20(19)23)17-8-6-5-7-9-17/h5-12H,1-4H3/b19-12+
InChIKeyNBRISAUMKOAXIH-XDHOZWIPSA-N
MW304.39 g/mol
LogP4.42
Rot. Bonds2

About (4E)-5-methyl-2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one

(4E)-5-methyl-2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one (PubChem CID 94844047) has the molecular formula C20H20N2O and a molecular weight of 304.39 g/mol. Its IUPAC name is (4E)-5-methyl-2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one.

Molecular Properties

Compound Name(4E)-5-methyl-2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one
PubChem CID94844047
Molecular FormulaC20H20N2O
Molecular Weight304.39 g/mol
Exact Mass304.16
IUPAC Name(4E)-5-methyl-2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1c(C)cc(C)cc1C
InChIInChI=1S/C20H20N2O/c1-13-10-14(2)18(15(3)11-13)12-19-16(4)21-22(20(19)23)17-8-6-5-7-9-17/h5-12H,1-4H3/b19-12+
InChIKeyNBRISAUMKOAXIH-XDHOZWIPSA-N
XLogP4.42
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.42
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'}

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Related Compounds

(4Z)-5-methyl-2-phenyl-4-[(2,4,6-trihydroxyphenyl)methylidene]pyrazol-3-one
CID 136866788
4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 3580926
4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 3800498
4-benzylidene-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 171480666
(4E)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 913688
(4E)-4-[(4-fluorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6537766
4-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132892700
2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one
CID 5107249
4-[(2-bromophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132897067
(4Z)-5-methyl-2-phenyl-4-(quinolin-2-ylmethylidene)pyrazol-3-one
CID 98063836
(4E)-4-[(3-iodophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6533659
6-hydroxy-1,3-dimethyl-5-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrimidine-2,4-dione
CID 2294119

Frequently Asked Questions

What is the IUPAC name of (4E)-5-methyl-2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one?
The IUPAC name of (4E)-5-methyl-2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one (CID 94844047) is (4E)-5-methyl-2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one.
What is the SMILES notation for (4E)-5-methyl-2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one?
The canonical SMILES for (4E)-5-methyl-2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C/c1c(C)cc(C)cc1C.
What is the InChIKey of (4E)-5-methyl-2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one?
The InChIKey is NBRISAUMKOAXIH-XDHOZWIPSA-N. The full InChI is InChI=1S/C20H20N2O/c1-13-10-14(2)18(15(3)11-13)12-19-16(4)21-22(20(19)23)17-8-6-5-7-9-17/h5-12H,1-4H3/b19-12+.
What are the key properties of (4E)-5-methyl-2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one?
(4E)-5-methyl-2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one has a molecular weight of 304.39 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-methyl-2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one is sourced from PubChem (CID 94844047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).