1-(4-chlorophenyl)-4-[(2-methoxynaphthalen-1-yl)methylidene]pyrazolidine-3,5-dione

C21H15ClN2O3 — CID 3095370

IUPAC1-(4-chlorophenyl)-4-[(2-methoxynaphthalen-1-yl)methylidene]pyrazolidine-3,5-dione
SMILESCOc1ccc2ccccc2c1C=C1C(=O)NN(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C21H15ClN2O3/c1-27-19-11-6-13-4-2-3-5-16(13)17(19)12-18-20(25)23-24(21(18)26)15-9-7-14(22)8-10-15/h2-12H,1H3,(H,23,25)
InChIKeyPYNCSKTWUGLVCT-UHFFFAOYSA-N
MW378.82 g/mol
LogP3.96
Rot. Bonds3

About 1-(4-chlorophenyl)-4-[(2-methoxynaphthalen-1-yl)methylidene]pyrazolidine-3,5-dione

1-(4-chlorophenyl)-4-[(2-methoxynaphthalen-1-yl)methylidene]pyrazolidine-3,5-dione (PubChem CID 3095370) has the molecular formula C21H15ClN2O3 and a molecular weight of 378.82 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[(2-methoxynaphthalen-1-yl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[(2-methoxynaphthalen-1-yl)methylidene]pyrazolidine-3,5-dione
PubChem CID3095370
Molecular FormulaC21H15ClN2O3
Molecular Weight378.82 g/mol
Exact Mass378.08
IUPAC Name1-(4-chlorophenyl)-4-[(2-methoxynaphthalen-1-yl)methylidene]pyrazolidine-3,5-dione
SMILESCOc1ccc2ccccc2c1C=C1C(=O)NN(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C21H15ClN2O3/c1-27-19-11-6-13-4-2-3-5-16(13)17(19)12-18-20(25)23-24(21(18)26)15-9-7-14(22)8-10-15/h2-12H,1H3,(H,23,25)
InChIKeyPYNCSKTWUGLVCT-UHFFFAOYSA-N
XLogP3.96
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.82
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4018796
(4Z)-1-phenyl-4-[(2-phenylmethoxynaphthalen-1-yl)methylidene]pyrazolidine-3,5-dione
CID 126403066
(4Z)-4-[[2-[(2R)-butan-2-yl]oxynaphthalen-1-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124551057
4-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3541278
(4Z)-1-(4-chlorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1019664
1-(4-chlorophenyl)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3125421
(5Z)-5-[(2-methoxynaphthalen-1-yl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126245605
(4Z)-4-benzylidene-1-(4-chlorophenyl)pyrazolidine-3,5-dione
CID 834076
1-(4-chlorophenyl)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 3116481
(4Z)-4-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126413859
(5Z)-1-(2-fluorophenyl)-5-[(2-methoxynaphthalen-1-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1337491
(5Z)-1-(3,5-dimethylphenyl)-5-[(2-methoxynaphthalen-1-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6104871

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-[(2-methoxynaphthalen-1-yl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of 1-(4-chlorophenyl)-4-[(2-methoxynaphthalen-1-yl)methylidene]pyrazolidine-3,5-dione (CID 3095370) is 1-(4-chlorophenyl)-4-[(2-methoxynaphthalen-1-yl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[(2-methoxynaphthalen-1-yl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for 1-(4-chlorophenyl)-4-[(2-methoxynaphthalen-1-yl)methylidene]pyrazolidine-3,5-dione is COc1ccc2ccccc2c1C=C1C(=O)NN(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 1-(4-chlorophenyl)-4-[(2-methoxynaphthalen-1-yl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is PYNCSKTWUGLVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O3/c1-27-19-11-6-13-4-2-3-5-16(13)17(19)12-18-20(25)23-24(21(18)26)15-9-7-14(22)8-10-15/h2-12H,1H3,(H,23,25).
What are the key properties of 1-(4-chlorophenyl)-4-[(2-methoxynaphthalen-1-yl)methylidene]pyrazolidine-3,5-dione?
1-(4-chlorophenyl)-4-[(2-methoxynaphthalen-1-yl)methylidene]pyrazolidine-3,5-dione has a molecular weight of 378.82 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-[(2-methoxynaphthalen-1-yl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 3095370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).