(E)-3-(2-fluorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one

C18H19FN3O+ — CID 9254787

IUPAC(E)-3-(2-fluorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1F)N1CCN(c2cc[nH+]cc2)CC1
InChIInChI=1S/C18H18FN3O/c19-17-4-2-1-3-15(17)5-6-18(23)22-13-11-21(12-14-22)16-7-9-20-10-8-16/h1-10H,11-14H2/p+1/b6-5+
InChIKeyOMUSLRRHUODFQG-AATRIKPKSA-O
MW312.37 g/mol
LogP2.00
Rot. Bonds3

About (E)-3-(2-fluorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one

(E)-3-(2-fluorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 9254787) has the molecular formula C18H19FN3O+ and a molecular weight of 312.37 g/mol. Its IUPAC name is (E)-3-(2-fluorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-fluorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one
PubChem CID9254787
Molecular FormulaC18H19FN3O+
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name(E)-3-(2-fluorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1F)N1CCN(c2cc[nH+]cc2)CC1
InChIInChI=1S/C18H18FN3O/c19-17-4-2-1-3-15(17)5-6-18(23)22-13-11-21(12-14-22)16-7-9-20-10-8-16/h1-10H,11-14H2/p+1/b6-5+
InChIKeyOMUSLRRHUODFQG-AATRIKPKSA-O
XLogP2.00
TPSA37.69 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-fluorophenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 84925595
(E)-3-(2-methylphenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 9255234
(E)-3-(2-fluorophenyl)-1-[4-(3-methylphenyl)piperazin-1-yl]prop-2-en-1-one
CID 27041312
1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43091913
(E)-3-(2-fluorophenyl)-1-(1,3-thiazolidin-3-yl)prop-2-en-1-one
CID 122332156
(E)-3-(3-chlorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 9228502
(E)-3-(2-fluorophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 39566209
(E)-3-(2-fluorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 54878339
(E)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 1314318
(E)-3-(2-fluorophenyl)-1-(1,3-oxazolidin-3-yl)prop-2-en-1-one
CID 151039333
(E)-3-(2-fluorophenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 17404979
(E)-1-(3-aminoazetidin-1-yl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 121200505

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-fluorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-fluorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one (CID 9254787) is (E)-3-(2-fluorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-fluorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-fluorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one is O=C(/C=C/c1ccccc1F)N1CCN(c2cc[nH+]cc2)CC1.
What is the InChIKey of (E)-3-(2-fluorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is OMUSLRRHUODFQG-AATRIKPKSA-O. The full InChI is InChI=1S/C18H18FN3O/c19-17-4-2-1-3-15(17)5-6-18(23)22-13-11-21(12-14-22)16-7-9-20-10-8-16/h1-10H,11-14H2/p+1/b6-5+.
What are the key properties of (E)-3-(2-fluorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-(2-fluorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 312.37 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-fluorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 9254787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).