(3E,4E)-4-butan-2-ylidene-6-[(3E)-4-fluoro-4-(4-methyl-1H-pyrazol-5-yl)buta-1,3-dien-2-yl]-1-methyl-3-propylidenepyridin-2-one

C21H26FN3O — CID 176707690

IUPAC(3E,4E)-4-butan-2-ylidene-6-[(3E)-4-fluoro-4-(4-methyl-1H-pyrazol-5-yl)buta-1,3-dien-2-yl]-1-methyl-3-propylidenepyridin-2-one
SMILESC=C(/C=C(/F)c1[nH]ncc1C)c1cc(=C(/C)CC)/c(=C\CC)c(=O)n1C
InChIInChI=1S/C21H26FN3O/c1-7-9-16-17(13(3)8-2)11-19(25(6)21(16)26)14(4)10-18(22)20-15(5)12-23-24-20/h9-12H,4,7-8H2,1-3,5-6H3,(H,23,24)/b16-9+,17-13+,18-10+
InChIKeyZBGLHYITQJTYRM-XSHYPGCNSA-N
MW355.46 g/mol
LogP3.21
Rot. Bonds5

About (3E,4E)-4-butan-2-ylidene-6-[(3E)-4-fluoro-4-(4-methyl-1H-pyrazol-5-yl)buta-1,3-dien-2-yl]-1-methyl-3-propylidenepyridin-2-one

(3E,4E)-4-butan-2-ylidene-6-[(3E)-4-fluoro-4-(4-methyl-1H-pyrazol-5-yl)buta-1,3-dien-2-yl]-1-methyl-3-propylidenepyridin-2-one (PubChem CID 176707690) has the molecular formula C21H26FN3O and a molecular weight of 355.46 g/mol. Its IUPAC name is (3E,4E)-4-butan-2-ylidene-6-[(3E)-4-fluoro-4-(4-methyl-1H-pyrazol-5-yl)buta-1,3-dien-2-yl]-1-methyl-3-propylidenepyridin-2-one.

Molecular Properties

Compound Name(3E,4E)-4-butan-2-ylidene-6-[(3E)-4-fluoro-4-(4-methyl-1H-pyrazol-5-yl)buta-1,3-dien-2-yl]-1-methyl-3-propylidenepyridin-2-one
PubChem CID176707690
Molecular FormulaC21H26FN3O
Molecular Weight355.46 g/mol
Exact Mass355.21
IUPAC Name(3E,4E)-4-butan-2-ylidene-6-[(3E)-4-fluoro-4-(4-methyl-1H-pyrazol-5-yl)buta-1,3-dien-2-yl]-1-methyl-3-propylidenepyridin-2-one
SMILESC=C(/C=C(/F)c1[nH]ncc1C)c1cc(=C(/C)CC)/c(=C\CC)c(=O)n1C
InChIInChI=1S/C21H26FN3O/c1-7-9-16-17(13(3)8-2)11-19(25(6)21(16)26)14(4)10-18(22)20-15(5)12-23-24-20/h9-12H,4,7-8H2,1-3,5-6H3,(H,23,24)/b16-9+,17-13+,18-10+
InChIKeyZBGLHYITQJTYRM-XSHYPGCNSA-N
XLogP3.21
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,4E)-4-butan-2-ylidene-6-[(3E)-4-fluoro-4-(4-methyl-1H-pyrazol-5-yl)buta-1,3-dien-2-yl]-1-methyl-3-propylidenepyridin-2-one?
The IUPAC name of (3E,4E)-4-butan-2-ylidene-6-[(3E)-4-fluoro-4-(4-methyl-1H-pyrazol-5-yl)buta-1,3-dien-2-yl]-1-methyl-3-propylidenepyridin-2-one (CID 176707690) is (3E,4E)-4-butan-2-ylidene-6-[(3E)-4-fluoro-4-(4-methyl-1H-pyrazol-5-yl)buta-1,3-dien-2-yl]-1-methyl-3-propylidenepyridin-2-one.
What is the SMILES notation for (3E,4E)-4-butan-2-ylidene-6-[(3E)-4-fluoro-4-(4-methyl-1H-pyrazol-5-yl)buta-1,3-dien-2-yl]-1-methyl-3-propylidenepyridin-2-one?
The canonical SMILES for (3E,4E)-4-butan-2-ylidene-6-[(3E)-4-fluoro-4-(4-methyl-1H-pyrazol-5-yl)buta-1,3-dien-2-yl]-1-methyl-3-propylidenepyridin-2-one is C=C(/C=C(/F)c1[nH]ncc1C)c1cc(=C(/C)CC)/c(=C\CC)c(=O)n1C.
What is the InChIKey of (3E,4E)-4-butan-2-ylidene-6-[(3E)-4-fluoro-4-(4-methyl-1H-pyrazol-5-yl)buta-1,3-dien-2-yl]-1-methyl-3-propylidenepyridin-2-one?
The InChIKey is ZBGLHYITQJTYRM-XSHYPGCNSA-N. The full InChI is InChI=1S/C21H26FN3O/c1-7-9-16-17(13(3)8-2)11-19(25(6)21(16)26)14(4)10-18(22)20-15(5)12-23-24-20/h9-12H,4,7-8H2,1-3,5-6H3,(H,23,24)/b16-9+,17-13+,18-10+.
What are the key properties of (3E,4E)-4-butan-2-ylidene-6-[(3E)-4-fluoro-4-(4-methyl-1H-pyrazol-5-yl)buta-1,3-dien-2-yl]-1-methyl-3-propylidenepyridin-2-one?
(3E,4E)-4-butan-2-ylidene-6-[(3E)-4-fluoro-4-(4-methyl-1H-pyrazol-5-yl)buta-1,3-dien-2-yl]-1-methyl-3-propylidenepyridin-2-one has a molecular weight of 355.46 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4E)-4-butan-2-ylidene-6-[(3E)-4-fluoro-4-(4-methyl-1H-pyrazol-5-yl)buta-1,3-dien-2-yl]-1-methyl-3-propylidenepyridin-2-one is sourced from PubChem (CID 176707690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).