(4E)-1-phenyl-4-[(1-phenylpyrazol-4-yl)methylidene]pyrazolidine-3,5-dione

C19H14N4O2 — CID 880658

IUPAC(4E)-1-phenyl-4-[(1-phenylpyrazol-4-yl)methylidene]pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)/C1=C/c1cnn(-c2ccccc2)c1
InChIInChI=1S/C19H14N4O2/c24-18-17(19(25)23(21-18)16-9-5-2-6-10-16)11-14-12-20-22(13-14)15-7-3-1-4-8-15/h1-13H,(H,21,24)/b17-11+
InChIKeyGPFCMGLXSUUZOK-GZTJUZNOSA-N
MW330.35 g/mol
LogP2.33
Rot. Bonds3

About (4E)-1-phenyl-4-[(1-phenylpyrazol-4-yl)methylidene]pyrazolidine-3,5-dione

(4E)-1-phenyl-4-[(1-phenylpyrazol-4-yl)methylidene]pyrazolidine-3,5-dione (PubChem CID 880658) has the molecular formula C19H14N4O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is (4E)-1-phenyl-4-[(1-phenylpyrazol-4-yl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-1-phenyl-4-[(1-phenylpyrazol-4-yl)methylidene]pyrazolidine-3,5-dione
PubChem CID880658
Molecular FormulaC19H14N4O2
Molecular Weight330.35 g/mol
Exact Mass330.11
IUPAC Name(4E)-1-phenyl-4-[(1-phenylpyrazol-4-yl)methylidene]pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)/C1=C/c1cnn(-c2ccccc2)c1
InChIInChI=1S/C19H14N4O2/c24-18-17(19(25)23(21-18)16-9-5-2-6-10-16)11-14-12-20-22(13-14)15-7-3-1-4-8-15/h1-13H,(H,21,24)/b17-11+
InChIKeyGPFCMGLXSUUZOK-GZTJUZNOSA-N
XLogP2.33
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4-methylsulfanylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4022647
5-[(1-phenylpyrazol-4-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 884942
5-[(1-phenylpyrazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1330204
4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]benzoate
CID 7321307
(4Z)-4-benzylidene-1-(4-chlorophenyl)pyrazolidine-3,5-dione
CID 834076
(4Z)-4-[(4-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2247653
(5Z)-1-[(2R)-butan-2-yl]-5-[(1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2177474
(4E)-4-[(2-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2251098
4-benzylidene-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 3100876
(4Z)-4-[(4-hydroxy-3-iodophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126404338
2-(2-methylphenyl)-4-[(1-phenylpyrazol-4-yl)methylidene]isoquinoline-1,3-dione
CID 9334478
(4Z)-4-[(2-bromophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6146053

Frequently Asked Questions

What is the IUPAC name of (4E)-1-phenyl-4-[(1-phenylpyrazol-4-yl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4E)-1-phenyl-4-[(1-phenylpyrazol-4-yl)methylidene]pyrazolidine-3,5-dione (CID 880658) is (4E)-1-phenyl-4-[(1-phenylpyrazol-4-yl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-1-phenyl-4-[(1-phenylpyrazol-4-yl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4E)-1-phenyl-4-[(1-phenylpyrazol-4-yl)methylidene]pyrazolidine-3,5-dione is O=C1NN(c2ccccc2)C(=O)/C1=C/c1cnn(-c2ccccc2)c1.
What is the InChIKey of (4E)-1-phenyl-4-[(1-phenylpyrazol-4-yl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is GPFCMGLXSUUZOK-GZTJUZNOSA-N. The full InChI is InChI=1S/C19H14N4O2/c24-18-17(19(25)23(21-18)16-9-5-2-6-10-16)11-14-12-20-22(13-14)15-7-3-1-4-8-15/h1-13H,(H,21,24)/b17-11+.
What are the key properties of (4E)-1-phenyl-4-[(1-phenylpyrazol-4-yl)methylidene]pyrazolidine-3,5-dione?
(4E)-1-phenyl-4-[(1-phenylpyrazol-4-yl)methylidene]pyrazolidine-3,5-dione has a molecular weight of 330.35 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-phenyl-4-[(1-phenylpyrazol-4-yl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 880658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).