5-methyl-4-(naphthalen-1-ylmethylidene)-2-phenylpyrazol-3-one

C21H16N2O — CID 695161

IUPAC5-methyl-4-(naphthalen-1-ylmethylidene)-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1=Cc1cccc2ccccc12
InChIInChI=1S/C21H16N2O/c1-15-20(21(24)23(22-15)18-11-3-2-4-12-18)14-17-10-7-9-16-8-5-6-13-19(16)17/h2-14H,1H3
InChIKeyIJGUBFMDAYWGLY-UHFFFAOYSA-N
MW312.37 g/mol
LogP4.65
Rot. Bonds2

About 5-methyl-4-(naphthalen-1-ylmethylidene)-2-phenylpyrazol-3-one

5-methyl-4-(naphthalen-1-ylmethylidene)-2-phenylpyrazol-3-one (PubChem CID 695161) has the molecular formula C21H16N2O and a molecular weight of 312.37 g/mol. Its IUPAC name is 5-methyl-4-(naphthalen-1-ylmethylidene)-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-(naphthalen-1-ylmethylidene)-2-phenylpyrazol-3-one
PubChem CID695161
Molecular FormulaC21H16N2O
Molecular Weight312.37 g/mol
Exact Mass312.13
IUPAC Name5-methyl-4-(naphthalen-1-ylmethylidene)-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1=Cc1cccc2ccccc12
InChIInChI=1S/C21H16N2O/c1-15-20(21(24)23(22-15)18-11-3-2-4-12-18)14-17-10-7-9-16-8-5-6-13-19(16)17/h2-14H,1H3
InChIKeyIJGUBFMDAYWGLY-UHFFFAOYSA-N
XLogP4.65
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 54.65
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-4-(naphthalen-1-ylmethylidene)-2-phenylpyrazol-3-one
CID 6537378
4-[(2-bromophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132897067
(4Z)-5-methyl-4-[(3-naphthalen-1-yl-1-phenylpyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one
CID 6197081
(4E)-5-methyl-2-phenyl-4-[(2-phenylmethoxyphenyl)methylidene]pyrazol-3-one
CID 44665480
5-methyl-2-phenyl-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazol-3-one
CID 2869483
4-[(2-butoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4289799
(4E)-5-methyl-4-[(5-naphthalen-1-ylsulfanylfuran-2-yl)methylidene]-2-phenylpyrazol-3-one
CID 46254813
(4Z)-5-methyl-2-phenyl-4-(quinolin-2-ylmethylidene)pyrazol-3-one
CID 98063836
(4E)-4-[(4-ethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 692965
(4E)-5-methyl-2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one
CID 94844047
(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

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(naphthalen-1-ylmethylidene)-2-phenylpyrazol-3-one?
The IUPAC name of 5-methyl-4-(naphthalen-1-ylmethylidene)-2-phenylpyrazol-3-one (CID 695161) is 5-methyl-4-(naphthalen-1-ylmethylidene)-2-phenylpyrazol-3-one.
What is the SMILES notation for 5-methyl-4-(naphthalen-1-ylmethylidene)-2-phenylpyrazol-3-one?
The canonical SMILES for 5-methyl-4-(naphthalen-1-ylmethylidene)-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)C1=Cc1cccc2ccccc12.
What is the InChIKey of 5-methyl-4-(naphthalen-1-ylmethylidene)-2-phenylpyrazol-3-one?
The InChIKey is IJGUBFMDAYWGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O/c1-15-20(21(24)23(22-15)18-11-3-2-4-12-18)14-17-10-7-9-16-8-5-6-13-19(16)17/h2-14H,1H3.
What are the key properties of 5-methyl-4-(naphthalen-1-ylmethylidene)-2-phenylpyrazol-3-one?
5-methyl-4-(naphthalen-1-ylmethylidene)-2-phenylpyrazol-3-one has a molecular weight of 312.37 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(naphthalen-1-ylmethylidene)-2-phenylpyrazol-3-one is sourced from PubChem (CID 695161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).