(E)-3-[2-(6-isocyano-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide

C15H10N6O — CID 123582062

IUPAC(E)-3-[2-(6-isocyano-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
SMILES[C-]#[N+]c1ccc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3n2)cn1
InChIInChI=1S/C15H10N6O/c1-17-13-5-3-9(6-18-13)11-8-20-15-14(21-11)10(7-19-15)2-4-12(16)22/h2-8H,(H2,16,22)(H,19,20)/b4-2+
InChIKeyTUPIIMURHAYHTM-DUXPYHPUSA-N
MW290.29 g/mol
LogP2.07
Rot. Bonds3

About (E)-3-[2-(6-isocyano-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide

(E)-3-[2-(6-isocyano-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide (PubChem CID 123582062) has the molecular formula C15H10N6O and a molecular weight of 290.29 g/mol. Its IUPAC name is (E)-3-[2-(6-isocyano-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(6-isocyano-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
PubChem CID123582062
Molecular FormulaC15H10N6O
Molecular Weight290.29 g/mol
Exact Mass290.09
IUPAC Name(E)-3-[2-(6-isocyano-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
SMILES[C-]#[N+]c1ccc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3n2)cn1
InChIInChI=1S/C15H10N6O/c1-17-13-5-3-9(6-18-13)11-8-20-15-14(21-11)10(7-19-15)2-4-12(16)22/h2-8H,(H2,16,22)(H,19,20)/b4-2+
InChIKeyTUPIIMURHAYHTM-DUXPYHPUSA-N
XLogP2.07
TPSA101.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(6-isocyano-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
The IUPAC name of (E)-3-[2-(6-isocyano-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide (CID 123582062) is (E)-3-[2-(6-isocyano-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(6-isocyano-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-(6-isocyano-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide is [C-]#[N+]c1ccc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3n2)cn1.
What is the InChIKey of (E)-3-[2-(6-isocyano-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
The InChIKey is TUPIIMURHAYHTM-DUXPYHPUSA-N. The full InChI is InChI=1S/C15H10N6O/c1-17-13-5-3-9(6-18-13)11-8-20-15-14(21-11)10(7-19-15)2-4-12(16)22/h2-8H,(H2,16,22)(H,19,20)/b4-2+.
What are the key properties of (E)-3-[2-(6-isocyano-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
(E)-3-[2-(6-isocyano-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide has a molecular weight of 290.29 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(6-isocyano-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide is sourced from PubChem (CID 123582062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).