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

C14H13N3O2 — CID 144549921

IUPAC2-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-4,5-dihydroisoindole-1,3-dione
SMILESO=C1C2=C(CCC=C2)C(=O)N1C/C=C/c1cn[nH]c1
InChIInChI=1S/C14H13N3O2/c18-13-11-5-1-2-6-12(11)14(19)17(13)7-3-4-10-8-15-16-9-10/h1,3-5,8-9H,2,6-7H2,(H,15,16)/b4-3+
InChIKeyLHDTYZIBEQTCRA-ONEGZZNKSA-N
MW255.28 g/mol
LogP1.44
Rot. Bonds3

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

2-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-4,5-dihydroisoindole-1,3-dione (PubChem CID 144549921) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 2-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-4,5-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-4,5-dihydroisoindole-1,3-dione
PubChem CID144549921
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name2-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-4,5-dihydroisoindole-1,3-dione
SMILESO=C1C2=C(CCC=C2)C(=O)N1C/C=C/c1cn[nH]c1
InChIInChI=1S/C14H13N3O2/c18-13-11-5-1-2-6-12(11)14(19)17(13)7-3-4-10-8-15-16-9-10/h1,3-5,8-9H,2,6-7H2,(H,15,16)/b4-3+
InChIKeyLHDTYZIBEQTCRA-ONEGZZNKSA-N
XLogP1.44
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-3-(1H-pyrazol-4-yl)prop-2-enoyl]-2,3-dihydropyridin-6-one
CID 138634709
1-[3-(1H-pyrazol-4-yl)prop-2-enoyl]-2,3-dihydropyridin-6-one
CID 138634711
ethane;2-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-4,5-dihydroisoindole-1,3-dione
CID 144549920
(E)-N-ethyl-N-(2-ethylbutyl)-3-(1H-pyrazol-4-yl)prop-2-enamide
CID 132318471
N-ethyl-N-(2-ethylbutyl)-3-(1H-pyrazol-4-yl)prop-2-enamide
CID 136555890

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-4,5-dihydroisoindole-1,3-dione?
The IUPAC name of 2-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-4,5-dihydroisoindole-1,3-dione (CID 144549921) is 2-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-4,5-dihydroisoindole-1,3-dione.
What is the SMILES notation for 2-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-4,5-dihydroisoindole-1,3-dione?
The canonical SMILES for 2-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-4,5-dihydroisoindole-1,3-dione is O=C1C2=C(CCC=C2)C(=O)N1C/C=C/c1cn[nH]c1.
What is the InChIKey of 2-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-4,5-dihydroisoindole-1,3-dione?
The InChIKey is LHDTYZIBEQTCRA-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H13N3O2/c18-13-11-5-1-2-6-12(11)14(19)17(13)7-3-4-10-8-15-16-9-10/h1,3-5,8-9H,2,6-7H2,(H,15,16)/b4-3+.
What are the key properties of 2-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-4,5-dihydroisoindole-1,3-dione?
2-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-4,5-dihydroisoindole-1,3-dione has a molecular weight of 255.28 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-4,5-dihydroisoindole-1,3-dione is sourced from PubChem (CID 144549921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).