3-(4-tert-butylphenyl)-1-oxo-2H-pyrrolo[1,2-a]pyrazine-7-carbonitrile

C18H17N3O — CID 71765187

IUPAC3-(4-tert-butylphenyl)-1-oxo-2H-pyrrolo[1,2-a]pyrazine-7-carbonitrile
SMILESCC(C)(C)c1ccc(-c2cn3cc(C#N)cc3c(=O)[nH]2)cc1
InChIInChI=1S/C18H17N3O/c1-18(2,3)14-6-4-13(5-7-14)15-11-21-10-12(9-19)8-16(21)17(22)20-15/h4-8,10-11H,1-3H3,(H,20,22)
InChIKeyJXIQKHZLCWWTBV-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.46
Rot. Bonds1

About 3-(4-tert-butylphenyl)-1-oxo-2H-pyrrolo[1,2-a]pyrazine-7-carbonitrile

3-(4-tert-butylphenyl)-1-oxo-2H-pyrrolo[1,2-a]pyrazine-7-carbonitrile (PubChem CID 71765187) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-1-oxo-2H-pyrrolo[1,2-a]pyrazine-7-carbonitrile.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-1-oxo-2H-pyrrolo[1,2-a]pyrazine-7-carbonitrile
PubChem CID71765187
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name3-(4-tert-butylphenyl)-1-oxo-2H-pyrrolo[1,2-a]pyrazine-7-carbonitrile
SMILESCC(C)(C)c1ccc(-c2cn3cc(C#N)cc3c(=O)[nH]2)cc1
InChIInChI=1S/C18H17N3O/c1-18(2,3)14-6-4-13(5-7-14)15-11-21-10-12(9-19)8-16(21)17(22)20-15/h4-8,10-11H,1-3H3,(H,20,22)
InChIKeyJXIQKHZLCWWTBV-UHFFFAOYSA-N
XLogP3.46
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(4-tert-butylphenyl)-1-oxo-2H-pyrrolo[1,2-a]pyrazine-7-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-1-oxo-2H-pyrrolo[1,2-a]pyrazine-7-carbonitrile?
The IUPAC name of 3-(4-tert-butylphenyl)-1-oxo-2H-pyrrolo[1,2-a]pyrazine-7-carbonitrile (CID 71765187) is 3-(4-tert-butylphenyl)-1-oxo-2H-pyrrolo[1,2-a]pyrazine-7-carbonitrile.
What is the SMILES notation for 3-(4-tert-butylphenyl)-1-oxo-2H-pyrrolo[1,2-a]pyrazine-7-carbonitrile?
The canonical SMILES for 3-(4-tert-butylphenyl)-1-oxo-2H-pyrrolo[1,2-a]pyrazine-7-carbonitrile is CC(C)(C)c1ccc(-c2cn3cc(C#N)cc3c(=O)[nH]2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-1-oxo-2H-pyrrolo[1,2-a]pyrazine-7-carbonitrile?
The InChIKey is JXIQKHZLCWWTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O/c1-18(2,3)14-6-4-13(5-7-14)15-11-21-10-12(9-19)8-16(21)17(22)20-15/h4-8,10-11H,1-3H3,(H,20,22).
What are the key properties of 3-(4-tert-butylphenyl)-1-oxo-2H-pyrrolo[1,2-a]pyrazine-7-carbonitrile?
3-(4-tert-butylphenyl)-1-oxo-2H-pyrrolo[1,2-a]pyrazine-7-carbonitrile has a molecular weight of 291.35 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-1-oxo-2H-pyrrolo[1,2-a]pyrazine-7-carbonitrile is sourced from PubChem (CID 71765187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).