1-[2-(3-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one

C17H16FN3O — CID 59540824

IUPAC1-[2-(3-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(F)c3)nc12
InChIInChI=1S/C17H16FN3O/c1-17(2,3)15(22)12-8-19-16-14(12)21-13(9-20-16)10-5-4-6-11(18)7-10/h4-9H,1-3H3,(H,19,20)
InChIKeyQOLKETFDJCPDKY-UHFFFAOYSA-N
MW297.33 g/mol
LogP3.99
Rot. Bonds2

About 1-[2-(3-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one

1-[2-(3-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one (PubChem CID 59540824) has the molecular formula C17H16FN3O and a molecular weight of 297.33 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
PubChem CID59540824
Molecular FormulaC17H16FN3O
Molecular Weight297.33 g/mol
Exact Mass297.13
IUPAC Name1-[2-(3-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(F)c3)nc12
InChIInChI=1S/C17H16FN3O/c1-17(2,3)15(22)12-8-19-16-14(12)21-13(9-20-16)10-5-4-6-11(18)7-10/h4-9H,1-3H3,(H,19,20)
InChIKeyQOLKETFDJCPDKY-UHFFFAOYSA-N
XLogP3.99
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[2-(3-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one (CID 59540824) is 1-[2-(3-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[2-(3-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[2-(3-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(F)c3)nc12.
What is the InChIKey of 1-[2-(3-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The InChIKey is QOLKETFDJCPDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O/c1-17(2,3)15(22)12-8-19-16-14(12)21-13(9-20-16)10-5-4-6-11(18)7-10/h4-9H,1-3H3,(H,19,20).
What are the key properties of 1-[2-(3-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
1-[2-(3-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one has a molecular weight of 297.33 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 59540824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).