4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]benzoate

C17H11N2O4- — CID 7321307

IUPAC4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]benzoate
SMILESO=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(C(=O)[O-])cc1
InChIInChI=1S/C17H12N2O4/c20-15-14(10-11-6-8-12(9-7-11)17(22)23)16(21)19(18-15)13-4-2-1-3-5-13/h1-10H,(H,18,20)(H,22,23)/p-1/b14-10+
InChIKeyPMZCHQSTGZZCIP-GXDHUFHOSA-M
MW307.29 g/mol
LogP0.51
Rot. Bonds3

About 4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]benzoate

4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]benzoate (PubChem CID 7321307) has the molecular formula C17H11N2O4- and a molecular weight of 307.29 g/mol. Its IUPAC name is 4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]benzoate.

Molecular Properties

Compound Name4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]benzoate
PubChem CID7321307
Molecular FormulaC17H11N2O4-
Molecular Weight307.29 g/mol
Exact Mass307.07
IUPAC Name4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]benzoate
SMILESO=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(C(=O)[O-])cc1
InChIInChI=1S/C17H12N2O4/c20-15-14(10-11-6-8-12(9-7-11)17(22)23)16(21)19(18-15)13-4-2-1-3-5-13/h1-10H,(H,18,20)(H,22,23)/p-1/b14-10+
InChIKeyPMZCHQSTGZZCIP-GXDHUFHOSA-M
XLogP0.51
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 50.51
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

(4Z)-4-[(4-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2247653
4-[(4-methylsulfanylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4022647
2-[4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 5345492
(4Z)-4-benzylidene-1-(4-chlorophenyl)pyrazolidine-3,5-dione
CID 834076
(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
(4Z)-4-[(3-chloro-4-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126409887
(4Z)-4-[(3-fluorophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5395420
(4Z)-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1021404
methyl 4-[(Z)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]benzoate
CID 34883798
4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoate
CID 7369363

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]benzoate?
The IUPAC name of 4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]benzoate (CID 7321307) is 4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]benzoate.
What is the SMILES notation for 4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]benzoate?
The canonical SMILES for 4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]benzoate is O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]benzoate?
The InChIKey is PMZCHQSTGZZCIP-GXDHUFHOSA-M. The full InChI is InChI=1S/C17H12N2O4/c20-15-14(10-11-6-8-12(9-7-11)17(22)23)16(21)19(18-15)13-4-2-1-3-5-13/h1-10H,(H,18,20)(H,22,23)/p-1/b14-10+.
What are the key properties of 4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]benzoate?
4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]benzoate has a molecular weight of 307.29 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]benzoate is sourced from PubChem (CID 7321307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).