2-[(E)-5-(3,5-dimethylpyrazol-1-yl)pent-4-enyl]isoindole-1,3-dione

C18H19N3O2 — CID 102593459

IUPAC2-[(E)-5-(3,5-dimethylpyrazol-1-yl)pent-4-enyl]isoindole-1,3-dione
SMILESCc1cc(C)n(/C=C/CCCN2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C18H19N3O2/c1-13-12-14(2)21(19-13)11-7-3-6-10-20-17(22)15-8-4-5-9-16(15)18(20)23/h4-5,7-9,11-12H,3,6,10H2,1-2H3/b11-7+
InChIKeyWWDFXRMBJIFXDV-YRNVUSSQSA-N
MW309.37 g/mol
LogP3.05
Rot. Bonds5

About 2-[(E)-5-(3,5-dimethylpyrazol-1-yl)pent-4-enyl]isoindole-1,3-dione

2-[(E)-5-(3,5-dimethylpyrazol-1-yl)pent-4-enyl]isoindole-1,3-dione (PubChem CID 102593459) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-[(E)-5-(3,5-dimethylpyrazol-1-yl)pent-4-enyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(E)-5-(3,5-dimethylpyrazol-1-yl)pent-4-enyl]isoindole-1,3-dione
PubChem CID102593459
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name2-[(E)-5-(3,5-dimethylpyrazol-1-yl)pent-4-enyl]isoindole-1,3-dione
SMILESCc1cc(C)n(/C=C/CCCN2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C18H19N3O2/c1-13-12-14(2)21(19-13)11-7-3-6-10-20-17(22)15-8-4-5-9-16(15)18(20)23/h4-5,7-9,11-12H,3,6,10H2,1-2H3/b11-7+
InChIKeyWWDFXRMBJIFXDV-YRNVUSSQSA-N
XLogP3.05
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-dioxoisoindol-2-yl)butanal;ethane
CID 145335589
2-[22-(1,3-dioxoisoindol-2-yl)docosa-10,12-dienyl]isoindole-1,3-dione
CID 142691970
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[(E)-6-(2-amino-4,6-dichloropyrimidin-5-yl)hex-4-enyl]isoindole-1,3-dione
CID 175762428
2-[(E)-6-(benzimidazol-1-yl)hex-4-enyl]isoindole-1,3-dione
CID 102362352
iridium;2-[3-(5-methylimidazol-1-yl)propyl]isoindole-1,3-dione
CID 145497513
N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-6-(1,3-dioxoisoindol-2-yl)hexanamide
CID 108765888
2-pentadec-14-enylisoindole-1,3-dione
CID 140882474
CID 57427465
CID 57427465
3-(1,3-dioxoisoindol-2-yl)propan-1-olate
CID 140721734
3-(1,3-dioxoisoindol-2-yl)propyl-trimethylazanium
CID 19927294
2-(4-pyrimidin-2-ylbutyl)isoindole-1,3-dione
CID 70480156

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-5-(3,5-dimethylpyrazol-1-yl)pent-4-enyl]isoindole-1,3-dione?
The IUPAC name of 2-[(E)-5-(3,5-dimethylpyrazol-1-yl)pent-4-enyl]isoindole-1,3-dione (CID 102593459) is 2-[(E)-5-(3,5-dimethylpyrazol-1-yl)pent-4-enyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(E)-5-(3,5-dimethylpyrazol-1-yl)pent-4-enyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(E)-5-(3,5-dimethylpyrazol-1-yl)pent-4-enyl]isoindole-1,3-dione is Cc1cc(C)n(/C=C/CCCN2C(=O)c3ccccc3C2=O)n1.
What is the InChIKey of 2-[(E)-5-(3,5-dimethylpyrazol-1-yl)pent-4-enyl]isoindole-1,3-dione?
The InChIKey is WWDFXRMBJIFXDV-YRNVUSSQSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-13-12-14(2)21(19-13)11-7-3-6-10-20-17(22)15-8-4-5-9-16(15)18(20)23/h4-5,7-9,11-12H,3,6,10H2,1-2H3/b11-7+.
What are the key properties of 2-[(E)-5-(3,5-dimethylpyrazol-1-yl)pent-4-enyl]isoindole-1,3-dione?
2-[(E)-5-(3,5-dimethylpyrazol-1-yl)pent-4-enyl]isoindole-1,3-dione has a molecular weight of 309.37 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-5-(3,5-dimethylpyrazol-1-yl)pent-4-enyl]isoindole-1,3-dione is sourced from PubChem (CID 102593459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).