(Z)-3-(6-fluoroindazol-1-yl)-4-phenylbut-3-en-2-one

C17H13FN2O — CID 178067995

IUPAC(Z)-3-(6-fluoroindazol-1-yl)-4-phenylbut-3-en-2-one
SMILESCC(=O)/C(=C/c1ccccc1)n1ncc2ccc(F)cc21
InChIInChI=1S/C17H13FN2O/c1-12(21)16(9-13-5-3-2-4-6-13)20-17-10-15(18)8-7-14(17)11-19-20/h2-11H,1H3/b16-9-
InChIKeyTWGZZGVODAMTKI-SXGWCWSVSA-N
MW280.30 g/mol
LogP3.76
Rot. Bonds3

About (Z)-3-(6-fluoroindazol-1-yl)-4-phenylbut-3-en-2-one

(Z)-3-(6-fluoroindazol-1-yl)-4-phenylbut-3-en-2-one (PubChem CID 178067995) has the molecular formula C17H13FN2O and a molecular weight of 280.30 g/mol. Its IUPAC name is (Z)-3-(6-fluoroindazol-1-yl)-4-phenylbut-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-(6-fluoroindazol-1-yl)-4-phenylbut-3-en-2-one
PubChem CID178067995
Molecular FormulaC17H13FN2O
Molecular Weight280.30 g/mol
Exact Mass280.10
IUPAC Name(Z)-3-(6-fluoroindazol-1-yl)-4-phenylbut-3-en-2-one
SMILESCC(=O)/C(=C/c1ccccc1)n1ncc2ccc(F)cc21
InChIInChI=1S/C17H13FN2O/c1-12(21)16(9-13-5-3-2-4-6-13)20-17-10-15(18)8-7-14(17)11-19-20/h2-11H,1H3/b16-9-
InChIKeyTWGZZGVODAMTKI-SXGWCWSVSA-N
XLogP3.76
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-phenyl-3-pyrazol-1-ylbut-3-en-2-one
CID 178067984
(E)-1-(2,5-difluorophenyl)-2-methyl-3-phenylprop-2-en-1-one
CID 59347721
1-(2,4-difluorophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
CID 90719233
2-(6-fluoroindazol-1-yl)phenol
CID 105485286
acetic acid;2-fluoronaphthalene
CID 174506324
(Z)-1-(4-fluorophenyl)-3-phenyl-2-pyrazol-1-ylprop-2-en-1-one
CID 178068038
6-fluoro-N,N-dimethylindazol-1-amine
CID 175715573
2-(6-fluoroindazol-1-yl)acetaldehyde
CID 83827825
N-(4-fluorophenyl)indazole-1-carboxamide
CID 53033778
(Z)-3-(3-acetylindol-1-yl)-4-phenylbut-3-en-2-one
CID 178067986
1,2-di(indazol-1-yl)ethane-1,2-dione
CID 139197503
5-(6-fluoro-1-methylindol-2-yl)-1-methylpyrazole-4-carboxylic acid
CID 115109340

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(6-fluoroindazol-1-yl)-4-phenylbut-3-en-2-one?
The IUPAC name of (Z)-3-(6-fluoroindazol-1-yl)-4-phenylbut-3-en-2-one (CID 178067995) is (Z)-3-(6-fluoroindazol-1-yl)-4-phenylbut-3-en-2-one.
What is the SMILES notation for (Z)-3-(6-fluoroindazol-1-yl)-4-phenylbut-3-en-2-one?
The canonical SMILES for (Z)-3-(6-fluoroindazol-1-yl)-4-phenylbut-3-en-2-one is CC(=O)/C(=C/c1ccccc1)n1ncc2ccc(F)cc21.
What is the InChIKey of (Z)-3-(6-fluoroindazol-1-yl)-4-phenylbut-3-en-2-one?
The InChIKey is TWGZZGVODAMTKI-SXGWCWSVSA-N. The full InChI is InChI=1S/C17H13FN2O/c1-12(21)16(9-13-5-3-2-4-6-13)20-17-10-15(18)8-7-14(17)11-19-20/h2-11H,1H3/b16-9-.
What are the key properties of (Z)-3-(6-fluoroindazol-1-yl)-4-phenylbut-3-en-2-one?
(Z)-3-(6-fluoroindazol-1-yl)-4-phenylbut-3-en-2-one has a molecular weight of 280.30 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(6-fluoroindazol-1-yl)-4-phenylbut-3-en-2-one is sourced from PubChem (CID 178067995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).