2-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione

C21H25N5O3 — CID 90508830

IUPAC2-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
SMILESCc1cc(C)n(CCN2CCN(C(=O)CN3C(=O)c4ccccc4C3=O)CC2)n1
InChIInChI=1S/C21H25N5O3/c1-15-13-16(2)26(22-15)12-9-23-7-10-24(11-8-23)19(27)14-25-20(28)17-5-3-4-6-18(17)21(25)29/h3-6,13H,7-12,14H2,1-2H3
InChIKeyJFDGWHYUUYKIHH-UHFFFAOYSA-N
MW395.46 g/mol
LogP0.94
Rot. Bonds5

About 2-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione

2-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione (PubChem CID 90508830) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
PubChem CID90508830
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name2-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
SMILESCc1cc(C)n(CCN2CCN(C(=O)CN3C(=O)c4ccccc4C3=O)CC2)n1
InChIInChI=1S/C21H25N5O3/c1-15-13-16(2)26(22-15)12-9-23-7-10-24(11-8-23)19(27)14-25-20(28)17-5-3-4-6-18(17)21(25)29/h3-6,13H,7-12,14H2,1-2H3
InChIKeyJFDGWHYUUYKIHH-UHFFFAOYSA-N
XLogP0.94
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-2-naphthalen-1-ylethanone
CID 90508787
3-(benzenesulfonyl)-1-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]propan-1-one
CID 90508846
2-[2-[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 2884139
1-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 90508842
[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 90508799
1-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-2-phenoxypropan-1-one
CID 90508768
[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(2-methylphenyl)methanone;hydrochloride
CID 71790579
1-[3-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
CID 90508680
5-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]-1H-pyridin-2-one
CID 70833974
2-[2-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 110290620
(3-chlorophenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]methanone
CID 52907382
4-[2-(1,3-dioxoisoindol-2-yl)acetyl]-N,N-diethylpiperazine-1-carboxamide
CID 108568408

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione (CID 90508830) is 2-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione is Cc1cc(C)n(CCN2CCN(C(=O)CN3C(=O)c4ccccc4C3=O)CC2)n1.
What is the InChIKey of 2-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The InChIKey is JFDGWHYUUYKIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-15-13-16(2)26(22-15)12-9-23-7-10-24(11-8-23)19(27)14-25-20(28)17-5-3-4-6-18(17)21(25)29/h3-6,13H,7-12,14H2,1-2H3.
What are the key properties of 2-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
2-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione has a molecular weight of 395.46 g/mol, XLogP of 0.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione is sourced from PubChem (CID 90508830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).