5-phenyl-1-[(E)-3-phenylprop-2-enoyl]pyrazolidin-3-one

C18H16N2O2 — CID 127256976

IUPAC5-phenyl-1-[(E)-3-phenylprop-2-enoyl]pyrazolidin-3-one
SMILESO=C1CC(c2ccccc2)N(C(=O)/C=C/c2ccccc2)N1
InChIInChI=1S/C18H16N2O2/c21-17-13-16(15-9-5-2-6-10-15)20(19-17)18(22)12-11-14-7-3-1-4-8-14/h1-12,16H,13H2,(H,19,21)/b12-11+
InChIKeyQQGILYVDLXDAMM-VAWYXSNFSA-N
MW292.34 g/mol
LogP2.70
Rot. Bonds3

About 5-phenyl-1-[(E)-3-phenylprop-2-enoyl]pyrazolidin-3-one

5-phenyl-1-[(E)-3-phenylprop-2-enoyl]pyrazolidin-3-one (PubChem CID 127256976) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 5-phenyl-1-[(E)-3-phenylprop-2-enoyl]pyrazolidin-3-one.

Molecular Properties

Compound Name5-phenyl-1-[(E)-3-phenylprop-2-enoyl]pyrazolidin-3-one
PubChem CID127256976
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name5-phenyl-1-[(E)-3-phenylprop-2-enoyl]pyrazolidin-3-one
SMILESO=C1CC(c2ccccc2)N(C(=O)/C=C/c2ccccc2)N1
InChIInChI=1S/C18H16N2O2/c21-17-13-16(15-9-5-2-6-10-15)20(19-17)18(22)12-11-14-7-3-1-4-8-14/h1-12,16H,13H2,(H,19,21)/b12-11+
InChIKeyQQGILYVDLXDAMM-VAWYXSNFSA-N
XLogP2.70
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-oxo-5-phenylpyrazolidine-1-carboxylate
CID 102258450
1-[5-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one
CID 126796107
(E)-1-[(3S)-5-(2-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one
CID 1405659
3-[3-(4-fluorophenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 72797044
5-[4-[(E)-3-phenylprop-2-enoyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 14053735
(7S)-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-7-phenyl-1,4-diazepan-5-one
CID 94130895
1-(3-aminoazetidin-1-yl)-3-phenylprop-2-en-1-one
CID 77061668
(4R,5S)-4,5-diphenyl-3-[(E)-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one
CID 10690444
(E)-3-phenyl-1-(3-phenylazepan-1-yl)prop-2-en-1-one
CID 90608464
(4S,11E)-4-phenyl-9-[(E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridec-11-en-2-one
CID 11153911
(E)-1-(4-hydroxypiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 43415922
(4R)-3-[(E)-3-(3-iodophenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 167227898

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-1-[(E)-3-phenylprop-2-enoyl]pyrazolidin-3-one?
The IUPAC name of 5-phenyl-1-[(E)-3-phenylprop-2-enoyl]pyrazolidin-3-one (CID 127256976) is 5-phenyl-1-[(E)-3-phenylprop-2-enoyl]pyrazolidin-3-one.
What is the SMILES notation for 5-phenyl-1-[(E)-3-phenylprop-2-enoyl]pyrazolidin-3-one?
The canonical SMILES for 5-phenyl-1-[(E)-3-phenylprop-2-enoyl]pyrazolidin-3-one is O=C1CC(c2ccccc2)N(C(=O)/C=C/c2ccccc2)N1.
What is the InChIKey of 5-phenyl-1-[(E)-3-phenylprop-2-enoyl]pyrazolidin-3-one?
The InChIKey is QQGILYVDLXDAMM-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H16N2O2/c21-17-13-16(15-9-5-2-6-10-15)20(19-17)18(22)12-11-14-7-3-1-4-8-14/h1-12,16H,13H2,(H,19,21)/b12-11+.
What are the key properties of 5-phenyl-1-[(E)-3-phenylprop-2-enoyl]pyrazolidin-3-one?
5-phenyl-1-[(E)-3-phenylprop-2-enoyl]pyrazolidin-3-one has a molecular weight of 292.34 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-1-[(E)-3-phenylprop-2-enoyl]pyrazolidin-3-one is sourced from PubChem (CID 127256976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).