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

C17H16FN3O — CID 87521730

IUPAC3-[2-(2-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal
SMILESCC(C)(C=O)Cc1c[nH]c2ncc(-c3ccccc3F)nc12
InChIInChI=1S/C17H16FN3O/c1-17(2,10-22)7-11-8-19-16-15(11)21-14(9-20-16)12-5-3-4-6-13(12)18/h3-6,8-10H,7H2,1-2H3,(H,19,20)
InChIKeyKFEPTHNYYJPFDN-UHFFFAOYSA-N
MW297.33 g/mol
LogP3.53
Rot. Bonds4

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

3-[2-(2-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal (PubChem CID 87521730) has the molecular formula C17H16FN3O and a molecular weight of 297.33 g/mol. Its IUPAC name is 3-[2-(2-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal.

Molecular Properties

Compound Name3-[2-(2-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal
PubChem CID87521730
Molecular FormulaC17H16FN3O
Molecular Weight297.33 g/mol
Exact Mass297.13
IUPAC Name3-[2-(2-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal
SMILESCC(C)(C=O)Cc1c[nH]c2ncc(-c3ccccc3F)nc12
InChIInChI=1S/C17H16FN3O/c1-17(2,10-22)7-11-8-19-16-15(11)21-14(9-20-16)12-5-3-4-6-13(12)18/h3-6,8-10H,7H2,1-2H3,(H,19,20)
InChIKeyKFEPTHNYYJPFDN-UHFFFAOYSA-N
XLogP3.53
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal?
The IUPAC name of 3-[2-(2-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal (CID 87521730) is 3-[2-(2-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal.
What is the SMILES notation for 3-[2-(2-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal?
The canonical SMILES for 3-[2-(2-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal is CC(C)(C=O)Cc1c[nH]c2ncc(-c3ccccc3F)nc12.
What is the InChIKey of 3-[2-(2-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal?
The InChIKey is KFEPTHNYYJPFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O/c1-17(2,10-22)7-11-8-19-16-15(11)21-14(9-20-16)12-5-3-4-6-13(12)18/h3-6,8-10H,7H2,1-2H3,(H,19,20).
What are the key properties of 3-[2-(2-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal?
3-[2-(2-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal has a molecular weight of 297.33 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal is sourced from PubChem (CID 87521730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).