2-[3-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione

C19H20N4O3 — CID 86888161

IUPAC2-[3-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
SMILESCn1cc(C2CCCN2C(=O)CCN2C(=O)c3ccccc3C2=O)cn1
InChIInChI=1S/C19H20N4O3/c1-21-12-13(11-20-21)16-7-4-9-22(16)17(24)8-10-23-18(25)14-5-2-3-6-15(14)19(23)26/h2-3,5-6,11-12,16H,4,7-10H2,1H3
InChIKeyAJFOTKFMTGXDJP-UHFFFAOYSA-N
MW352.39 g/mol
LogP1.77
Rot. Bonds4

About 2-[3-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione

2-[3-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione (PubChem CID 86888161) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-[3-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
PubChem CID86888161
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name2-[3-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
SMILESCn1cc(C2CCCN2C(=O)CCN2C(=O)c3ccccc3C2=O)cn1
InChIInChI=1S/C19H20N4O3/c1-21-12-13(11-20-21)16-7-4-9-22(16)17(24)8-10-23-18(25)14-5-2-3-6-15(14)19(23)26/h2-3,5-6,11-12,16H,4,7-10H2,1H3
InChIKeyAJFOTKFMTGXDJP-UHFFFAOYSA-N
XLogP1.77
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-oxo-3-(2-pyridin-3-ylpyrrolidin-1-yl)propyl]isoindole-1,3-dione
CID 42921889
1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-pyridin-2-ylbutan-1-one
CID 95321611
2-(2-fluorophenyl)-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 95569592
2-anilino-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 119877957
2-anilino-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone;dihydrochloride
CID 119877956
3,3-dicyclopropyl-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one
CID 95348351
1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 95569607
1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 42925962
2-(4-methoxyphenyl)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 56825079
2-(4-methoxyphenyl)-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 95569574
5,5-diethyl-3-[2-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 95569598
2-(benzotriazol-1-yl)-1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 95569415

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione (CID 86888161) is 2-[3-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione is Cn1cc(C2CCCN2C(=O)CCN2C(=O)c3ccccc3C2=O)cn1.
What is the InChIKey of 2-[3-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The InChIKey is AJFOTKFMTGXDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-21-12-13(11-20-21)16-7-4-9-22(16)17(24)8-10-23-18(25)14-5-2-3-6-15(14)19(23)26/h2-3,5-6,11-12,16H,4,7-10H2,1H3.
What are the key properties of 2-[3-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
2-[3-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione has a molecular weight of 352.39 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione is sourced from PubChem (CID 86888161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).