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

C19H18N2O — CID 5107249

IUPAC2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one
SMILESCc1cc(C)c(C=C2C=NN(c3ccccc3)C2=O)c(C)c1
InChIInChI=1S/C19H18N2O/c1-13-9-14(2)18(15(3)10-13)11-16-12-20-21(19(16)22)17-7-5-4-6-8-17/h4-12H,1-3H3
InChIKeyCLUZHARTWQKMBV-UHFFFAOYSA-N
MW290.37 g/mol
LogP4.03
Rot. Bonds2

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

2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one (PubChem CID 5107249) has the molecular formula C19H18N2O and a molecular weight of 290.37 g/mol. Its IUPAC name is 2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one.

Molecular Properties

Compound Name2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one
PubChem CID5107249
Molecular FormulaC19H18N2O
Molecular Weight290.37 g/mol
Exact Mass290.14
IUPAC Name2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one
SMILESCc1cc(C)c(C=C2C=NN(c3ccccc3)C2=O)c(C)c1
InChIInChI=1S/C19H18N2O/c1-13-9-14(2)18(15(3)10-13)11-16-12-20-21(19(16)22)17-7-5-4-6-8-17/h4-12H,1-3H3
InChIKeyCLUZHARTWQKMBV-UHFFFAOYSA-N
XLogP4.03
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 54.03
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

(4E)-5-methyl-2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one
CID 94844047
(4Z)-3-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]-1,2-oxazol-5-one
CID 13199479
(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
(4E)-4-[(3-iodophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6533659
3,6-bis(4-methylphenyl)-1,4-diphenylpyrrolo[3,2-b]pyrrole-2,5-dione
CID 10552238
4-benzylidene-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 171480666
4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 3800498
4-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132892700
4-iodo-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 43835372
(4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 135754554
(5E)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126015407

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one?
The IUPAC name of 2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one (CID 5107249) is 2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one.
What is the SMILES notation for 2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one?
The canonical SMILES for 2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one is Cc1cc(C)c(C=C2C=NN(c3ccccc3)C2=O)c(C)c1.
What is the InChIKey of 2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one?
The InChIKey is CLUZHARTWQKMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O/c1-13-9-14(2)18(15(3)10-13)11-16-12-20-21(19(16)22)17-7-5-4-6-8-17/h4-12H,1-3H3.
What are the key properties of 2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one?
2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one has a molecular weight of 290.37 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one is sourced from PubChem (CID 5107249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).