2-[(1R)-1-[3-[1-(1-methylpyrazol-3-yl)triazol-4-yl]pyrazin-2-yl]ethyl]isoindole-1,3-dione

C20H16N8O2 — CID 175870166

IUPAC2-[(1R)-1-[3-[1-(1-methylpyrazol-3-yl)triazol-4-yl]pyrazin-2-yl]ethyl]isoindole-1,3-dione
SMILESC[C@H](c1nccnc1-c1cn(-c2ccn(C)n2)nn1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H16N8O2/c1-12(28-19(29)13-5-3-4-6-14(13)20(28)30)17-18(22-9-8-21-17)15-11-27(25-23-15)16-7-10-26(2)24-16/h3-12H,1-2H3/t12-/m1/s1
InChIKeyJIDNXGSGGHBRDI-GFCCVEGCSA-N
MW400.40 g/mol
LogP1.82
Rot. Bonds4

About 2-[(1R)-1-[3-[1-(1-methylpyrazol-3-yl)triazol-4-yl]pyrazin-2-yl]ethyl]isoindole-1,3-dione

2-[(1R)-1-[3-[1-(1-methylpyrazol-3-yl)triazol-4-yl]pyrazin-2-yl]ethyl]isoindole-1,3-dione (PubChem CID 175870166) has the molecular formula C20H16N8O2 and a molecular weight of 400.40 g/mol. Its IUPAC name is 2-[(1R)-1-[3-[1-(1-methylpyrazol-3-yl)triazol-4-yl]pyrazin-2-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1R)-1-[3-[1-(1-methylpyrazol-3-yl)triazol-4-yl]pyrazin-2-yl]ethyl]isoindole-1,3-dione
PubChem CID175870166
Molecular FormulaC20H16N8O2
Molecular Weight400.40 g/mol
Exact Mass400.14
IUPAC Name2-[(1R)-1-[3-[1-(1-methylpyrazol-3-yl)triazol-4-yl]pyrazin-2-yl]ethyl]isoindole-1,3-dione
SMILESC[C@H](c1nccnc1-c1cn(-c2ccn(C)n2)nn1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H16N8O2/c1-12(28-19(29)13-5-3-4-6-14(13)20(28)30)17-18(22-9-8-21-17)15-11-27(25-23-15)16-7-10-26(2)24-16/h3-12H,1-2H3/t12-/m1/s1
InChIKeyJIDNXGSGGHBRDI-GFCCVEGCSA-N
XLogP1.82
TPSA111.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[3-(1-methyltriazol-4-yl)pyrazin-2-yl]ethyl]isoindole-1,3-dione
CID 162524184
2-[(1R)-1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]isoindole-1,3-dione
CID 175763137
2-[1-[3-(5-chloropyrazin-2-yl)pyrazin-2-yl]ethyl]isoindole-1,3-dione
CID 166162262
2-[1-[3-(6-ethoxypyridazin-3-yl)pyrazin-2-yl]ethyl]isoindole-1,3-dione
CID 171813881
2-[1-(4-bromoisoquinolin-3-yl)ethyl]isoindole-1,3-dione
CID 67516756
2-[1-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethyl]isoindole-1,3-dione
CID 175492089
2-[(1S)-1-phenylethyl]isoindole-1,3-dione
CID 792943
2-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]isoindole-1,3-dione
CID 18477617
2-[1-[3-(2,4-diethoxyphenyl)-2-pyridinyl]ethyl]isoindole-1,3-dione
CID 142665166
2-[1-[1-(4-fluorophenyl)imidazol-2-yl]ethyl]isoindole-1,3-dione
CID 154672797
5,13-di(propan-2-yl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-14-one
CID 158219062
2-[1-[4-(4-chlorophenyl)phenyl]ethyl]isoindole-1,3-dione
CID 91078118

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[3-[1-(1-methylpyrazol-3-yl)triazol-4-yl]pyrazin-2-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[(1R)-1-[3-[1-(1-methylpyrazol-3-yl)triazol-4-yl]pyrazin-2-yl]ethyl]isoindole-1,3-dione (CID 175870166) is 2-[(1R)-1-[3-[1-(1-methylpyrazol-3-yl)triazol-4-yl]pyrazin-2-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1R)-1-[3-[1-(1-methylpyrazol-3-yl)triazol-4-yl]pyrazin-2-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(1R)-1-[3-[1-(1-methylpyrazol-3-yl)triazol-4-yl]pyrazin-2-yl]ethyl]isoindole-1,3-dione is C[C@H](c1nccnc1-c1cn(-c2ccn(C)n2)nn1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(1R)-1-[3-[1-(1-methylpyrazol-3-yl)triazol-4-yl]pyrazin-2-yl]ethyl]isoindole-1,3-dione?
The InChIKey is JIDNXGSGGHBRDI-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H16N8O2/c1-12(28-19(29)13-5-3-4-6-14(13)20(28)30)17-18(22-9-8-21-17)15-11-27(25-23-15)16-7-10-26(2)24-16/h3-12H,1-2H3/t12-/m1/s1.
What are the key properties of 2-[(1R)-1-[3-[1-(1-methylpyrazol-3-yl)triazol-4-yl]pyrazin-2-yl]ethyl]isoindole-1,3-dione?
2-[(1R)-1-[3-[1-(1-methylpyrazol-3-yl)triazol-4-yl]pyrazin-2-yl]ethyl]isoindole-1,3-dione has a molecular weight of 400.40 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[3-[1-(1-methylpyrazol-3-yl)triazol-4-yl]pyrazin-2-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 175870166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).