ethane;2-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-4,5-dihydroisoindole-1,3-dione

C16H19N3O2 — CID 144549920

IUPACethane;2-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-4,5-dihydroisoindole-1,3-dione
SMILESCC.O=C1C2=C(CCC=C2)C(=O)N1C/C=C/c1cn[nH]c1
InChIInChI=1S/C14H13N3O2.C2H6/c18-13-11-5-1-2-6-12(11)14(19)17(13)7-3-4-10-8-15-16-9-10;1-2/h1,3-5,8-9H,2,6-7H2,(H,15,16);1-2H3/b4-3+;
InChIKeyGDFUAZVXMDZYEJ-BJILWQEISA-N
MW285.35 g/mol
LogP2.46
Rot. Bonds3

About ethane;2-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-4,5-dihydroisoindole-1,3-dione

ethane;2-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-4,5-dihydroisoindole-1,3-dione (PubChem CID 144549920) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is ethane;2-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-4,5-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Nameethane;2-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-4,5-dihydroisoindole-1,3-dione
PubChem CID144549920
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Nameethane;2-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-4,5-dihydroisoindole-1,3-dione
SMILESCC.O=C1C2=C(CCC=C2)C(=O)N1C/C=C/c1cn[nH]c1
InChIInChI=1S/C14H13N3O2.C2H6/c18-13-11-5-1-2-6-12(11)14(19)17(13)7-3-4-10-8-15-16-9-10;1-2/h1,3-5,8-9H,2,6-7H2,(H,15,16);1-2H3/b4-3+;
InChIKeyGDFUAZVXMDZYEJ-BJILWQEISA-N
XLogP2.46
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-4,5-dihydroisoindole-1,3-dione?
The IUPAC name of ethane;2-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-4,5-dihydroisoindole-1,3-dione (CID 144549920) is ethane;2-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-4,5-dihydroisoindole-1,3-dione.
What is the SMILES notation for ethane;2-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-4,5-dihydroisoindole-1,3-dione?
The canonical SMILES for ethane;2-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-4,5-dihydroisoindole-1,3-dione is CC.O=C1C2=C(CCC=C2)C(=O)N1C/C=C/c1cn[nH]c1.
What is the InChIKey of ethane;2-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-4,5-dihydroisoindole-1,3-dione?
The InChIKey is GDFUAZVXMDZYEJ-BJILWQEISA-N. The full InChI is InChI=1S/C14H13N3O2.C2H6/c18-13-11-5-1-2-6-12(11)14(19)17(13)7-3-4-10-8-15-16-9-10;1-2/h1,3-5,8-9H,2,6-7H2,(H,15,16);1-2H3/b4-3+;.
What are the key properties of ethane;2-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-4,5-dihydroisoindole-1,3-dione?
ethane;2-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-4,5-dihydroisoindole-1,3-dione has a molecular weight of 285.35 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-4,5-dihydroisoindole-1,3-dione is sourced from PubChem (CID 144549920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).