1-[(2-chloro-6-fluorophenyl)methylidene]pyrazolidin-1-ium-3-one

C10H9ClFN2O+ — CID 3815155

IUPAC1-[(2-chloro-6-fluorophenyl)methylidene]pyrazolidin-1-ium-3-one
SMILESO=C1CC[N+](=Cc2c(F)cccc2Cl)N1
InChIInChI=1S/C10H8ClFN2O/c11-8-2-1-3-9(12)7(8)6-14-5-4-10(15)13-14/h1-3,6H,4-5H2/p+1
InChIKeyPVJRQGDVGVAEIP-UHFFFAOYSA-O
MW227.65 g/mol
LogP1.35
Rot. Bonds1

About 1-[(2-chloro-6-fluorophenyl)methylidene]pyrazolidin-1-ium-3-one

1-[(2-chloro-6-fluorophenyl)methylidene]pyrazolidin-1-ium-3-one (PubChem CID 3815155) has the molecular formula C10H9ClFN2O+ and a molecular weight of 227.65 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methylidene]pyrazolidin-1-ium-3-one.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methylidene]pyrazolidin-1-ium-3-one
PubChem CID3815155
Molecular FormulaC10H9ClFN2O+
Molecular Weight227.65 g/mol
Exact Mass227.04
IUPAC Name1-[(2-chloro-6-fluorophenyl)methylidene]pyrazolidin-1-ium-3-one
SMILESO=C1CC[N+](=Cc2c(F)cccc2Cl)N1
InChIInChI=1S/C10H8ClFN2O/c11-8-2-1-3-9(12)7(8)6-14-5-4-10(15)13-14/h1-3,6H,4-5H2/p+1
InChIKeyPVJRQGDVGVAEIP-UHFFFAOYSA-O
XLogP1.35
TPSA32.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.65
LogP ≤ 51.35
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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Related Compounds

(1Z)-1-[(2-chlorophenyl)methylidene]pyrazolidin-1-ium-3-one
CID 131237789
2,6-bis[(2-chloro-6-fluorophenyl)methylidene]cyclohexan-1-one
CID 5143813
(1E)-1-[(2-bromophenyl)methylidene]pyrazolidin-1-ium-3-one
CID 54762872
(5E)-5-[(2-chloro-6-fluorophenyl)methylidene]imidazolidine-2,4-dione
CID 697026
5-[(2-chloro-6-fluorophenyl)methylidene]imidazolidine-2,4-dione
CID 2913509
3-(2-chloro-6-fluorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79403582
1-(2-chloro-6-fluorophenyl)-N-methylmethanimine
CID 18736702
1,5-bis(2-chloro-6-fluorophenyl)penta-1,4-dien-3-one
CID 2780185
(3E,5E)-3,5-bis[(2-chloro-6-fluorophenyl)methylidene]-1-methylpiperidin-4-one
CID 46505680
3-(2-chloro-6-fluorophenyl)-N-(2,6-dioxopiperidin-3-yl)prop-2-enamide
CID 77109569
1-chloro-3-fluoro-2-[(E)-2-phenylethenyl]benzene
CID 162694789
(Z)-3-(2-chloro-6-fluorophenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 96883033

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methylidene]pyrazolidin-1-ium-3-one?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methylidene]pyrazolidin-1-ium-3-one (CID 3815155) is 1-[(2-chloro-6-fluorophenyl)methylidene]pyrazolidin-1-ium-3-one.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methylidene]pyrazolidin-1-ium-3-one?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methylidene]pyrazolidin-1-ium-3-one is O=C1CC[N+](=Cc2c(F)cccc2Cl)N1.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methylidene]pyrazolidin-1-ium-3-one?
The InChIKey is PVJRQGDVGVAEIP-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H8ClFN2O/c11-8-2-1-3-9(12)7(8)6-14-5-4-10(15)13-14/h1-3,6H,4-5H2/p+1.
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methylidene]pyrazolidin-1-ium-3-one?
1-[(2-chloro-6-fluorophenyl)methylidene]pyrazolidin-1-ium-3-one has a molecular weight of 227.65 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methylidene]pyrazolidin-1-ium-3-one is sourced from PubChem (CID 3815155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).