(1E)-1-[(E)-3-phenylprop-2-enylidene]pyrazolidin-1-ium-3-one

C12H13N2O+ — CID 6070886

IUPAC(1E)-1-[(E)-3-phenylprop-2-enylidene]pyrazolidin-1-ium-3-one
SMILESO=C1CC/[N+](=C\C=C\c2ccccc2)N1
InChIInChI=1S/C12H12N2O/c15-12-8-10-14(13-12)9-4-7-11-5-2-1-3-6-11/h1-7,9H,8,10H2/p+1/b7-4+,14-9+
InChIKeyZDWUFNDKQGRCKA-CEOICYJGSA-O
MW201.25 g/mol
LogP1.22
Rot. Bonds2

About (1E)-1-[(E)-3-phenylprop-2-enylidene]pyrazolidin-1-ium-3-one

(1E)-1-[(E)-3-phenylprop-2-enylidene]pyrazolidin-1-ium-3-one (PubChem CID 6070886) has the molecular formula C12H13N2O+ and a molecular weight of 201.25 g/mol. Its IUPAC name is (1E)-1-[(E)-3-phenylprop-2-enylidene]pyrazolidin-1-ium-3-one.

Molecular Properties

Compound Name(1E)-1-[(E)-3-phenylprop-2-enylidene]pyrazolidin-1-ium-3-one
PubChem CID6070886
Molecular FormulaC12H13N2O+
Molecular Weight201.25 g/mol
Exact Mass201.10
IUPAC Name(1E)-1-[(E)-3-phenylprop-2-enylidene]pyrazolidin-1-ium-3-one
SMILESO=C1CC/[N+](=C\C=C\c2ccccc2)N1
InChIInChI=1S/C12H12N2O/c15-12-8-10-14(13-12)9-4-7-11-5-2-1-3-6-11/h1-7,9H,8,10H2/p+1/b7-4+,14-9+
InChIKeyZDWUFNDKQGRCKA-CEOICYJGSA-O
XLogP1.22
TPSA32.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-[(E)-3-phenylprop-2-enylidene]pyrazolidin-1-ium-3-one?
The IUPAC name of (1E)-1-[(E)-3-phenylprop-2-enylidene]pyrazolidin-1-ium-3-one (CID 6070886) is (1E)-1-[(E)-3-phenylprop-2-enylidene]pyrazolidin-1-ium-3-one.
What is the SMILES notation for (1E)-1-[(E)-3-phenylprop-2-enylidene]pyrazolidin-1-ium-3-one?
The canonical SMILES for (1E)-1-[(E)-3-phenylprop-2-enylidene]pyrazolidin-1-ium-3-one is O=C1CC/[N+](=C\C=C\c2ccccc2)N1.
What is the InChIKey of (1E)-1-[(E)-3-phenylprop-2-enylidene]pyrazolidin-1-ium-3-one?
The InChIKey is ZDWUFNDKQGRCKA-CEOICYJGSA-O. The full InChI is InChI=1S/C12H12N2O/c15-12-8-10-14(13-12)9-4-7-11-5-2-1-3-6-11/h1-7,9H,8,10H2/p+1/b7-4+,14-9+.
What are the key properties of (1E)-1-[(E)-3-phenylprop-2-enylidene]pyrazolidin-1-ium-3-one?
(1E)-1-[(E)-3-phenylprop-2-enylidene]pyrazolidin-1-ium-3-one has a molecular weight of 201.25 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[(E)-3-phenylprop-2-enylidene]pyrazolidin-1-ium-3-one is sourced from PubChem (CID 6070886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).