2,2-dimethyl-3-oxo-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propanenitrile

C20H20N4O4 — CID 59540751

IUPAC2,2-dimethyl-3-oxo-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propanenitrile
SMILESCOc1cc(-c2cnc3[nH]cc(C(=O)C(C)(C)C#N)c3n2)cc(OC)c1OC
InChIInChI=1S/C20H20N4O4/c1-20(2,10-21)18(25)12-8-22-19-16(12)24-13(9-23-19)11-6-14(26-3)17(28-5)15(7-11)27-4/h6-9H,1-5H3,(H,22,23)
InChIKeyPMRDBXOQGDTENZ-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.38
Rot. Bonds6

About 2,2-dimethyl-3-oxo-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propanenitrile

2,2-dimethyl-3-oxo-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propanenitrile (PubChem CID 59540751) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is 2,2-dimethyl-3-oxo-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-3-oxo-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propanenitrile
PubChem CID59540751
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name2,2-dimethyl-3-oxo-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propanenitrile
SMILESCOc1cc(-c2cnc3[nH]cc(C(=O)C(C)(C)C#N)c3n2)cc(OC)c1OC
InChIInChI=1S/C20H20N4O4/c1-20(2,10-21)18(25)12-8-22-19-16(12)24-13(9-23-19)11-6-14(26-3)17(28-5)15(7-11)27-4/h6-9H,1-5H3,(H,22,23)
InChIKeyPMRDBXOQGDTENZ-UHFFFAOYSA-N
XLogP3.38
TPSA110.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-oxo-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propanenitrile?
The IUPAC name of 2,2-dimethyl-3-oxo-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propanenitrile (CID 59540751) is 2,2-dimethyl-3-oxo-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propanenitrile.
What is the SMILES notation for 2,2-dimethyl-3-oxo-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propanenitrile?
The canonical SMILES for 2,2-dimethyl-3-oxo-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propanenitrile is COc1cc(-c2cnc3[nH]cc(C(=O)C(C)(C)C#N)c3n2)cc(OC)c1OC.
What is the InChIKey of 2,2-dimethyl-3-oxo-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propanenitrile?
The InChIKey is PMRDBXOQGDTENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-20(2,10-21)18(25)12-8-22-19-16(12)24-13(9-23-19)11-6-14(26-3)17(28-5)15(7-11)27-4/h6-9H,1-5H3,(H,22,23).
What are the key properties of 2,2-dimethyl-3-oxo-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propanenitrile?
2,2-dimethyl-3-oxo-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propanenitrile has a molecular weight of 380.40 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-oxo-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propanenitrile is sourced from PubChem (CID 59540751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).