1-[2-[4-[(E)-4-ethyliminobut-2-en-2-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;molecular hydrogen

C23H28N4O — CID 143853580

IUPAC1-[2-[4-[(E)-4-ethyliminobut-2-en-2-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;molecular hydrogen
SMILESCC/N=C/C=C(\C)c1ccc(-c2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)cc1.[H][H]
InChIInChI=1S/C23H26N4O.H2/c1-6-24-12-11-15(2)16-7-9-17(10-8-16)19-14-26-22-20(27-19)18(13-25-22)21(28)23(3,4)5;/h7-14H,6H2,1-5H3,(H,25,26);1H/b15-11+,24-12+;
InChIKeyIKHZCLABAMJEAL-RTGJOWCQSA-N
MW376.50 g/mol
LogP5.59
Rot. Bonds5

About 1-[2-[4-[(E)-4-ethyliminobut-2-en-2-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;molecular hydrogen

1-[2-[4-[(E)-4-ethyliminobut-2-en-2-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;molecular hydrogen (PubChem CID 143853580) has the molecular formula C23H28N4O and a molecular weight of 376.50 g/mol. Its IUPAC name is 1-[2-[4-[(E)-4-ethyliminobut-2-en-2-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;molecular hydrogen.

Molecular Properties

Compound Name1-[2-[4-[(E)-4-ethyliminobut-2-en-2-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;molecular hydrogen
PubChem CID143853580
Molecular FormulaC23H28N4O
Molecular Weight376.50 g/mol
Exact Mass376.23
IUPAC Name1-[2-[4-[(E)-4-ethyliminobut-2-en-2-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;molecular hydrogen
SMILESCC/N=C/C=C(\C)c1ccc(-c2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)cc1.[H][H]
InChIInChI=1S/C23H26N4O.H2/c1-6-24-12-11-15(2)16-7-9-17(10-8-16)19-14-26-22-20(27-19)18(13-25-22)21(28)23(3,4)5;/h7-14H,6H2,1-5H3,(H,25,26);1H/b15-11+,24-12+;
InChIKeyIKHZCLABAMJEAL-RTGJOWCQSA-N
XLogP5.59
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(E)-4-ethyliminobut-2-en-2-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;molecular hydrogen?
The IUPAC name of 1-[2-[4-[(E)-4-ethyliminobut-2-en-2-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;molecular hydrogen (CID 143853580) is 1-[2-[4-[(E)-4-ethyliminobut-2-en-2-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;molecular hydrogen.
What is the SMILES notation for 1-[2-[4-[(E)-4-ethyliminobut-2-en-2-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;molecular hydrogen?
The canonical SMILES for 1-[2-[4-[(E)-4-ethyliminobut-2-en-2-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;molecular hydrogen is CC/N=C/C=C(\C)c1ccc(-c2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)cc1.[H][H].
What is the InChIKey of 1-[2-[4-[(E)-4-ethyliminobut-2-en-2-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;molecular hydrogen?
The InChIKey is IKHZCLABAMJEAL-RTGJOWCQSA-N. The full InChI is InChI=1S/C23H26N4O.H2/c1-6-24-12-11-15(2)16-7-9-17(10-8-16)19-14-26-22-20(27-19)18(13-25-22)21(28)23(3,4)5;/h7-14H,6H2,1-5H3,(H,25,26);1H/b15-11+,24-12+;.
What are the key properties of 1-[2-[4-[(E)-4-ethyliminobut-2-en-2-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;molecular hydrogen?
1-[2-[4-[(E)-4-ethyliminobut-2-en-2-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;molecular hydrogen has a molecular weight of 376.50 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(E)-4-ethyliminobut-2-en-2-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;molecular hydrogen is sourced from PubChem (CID 143853580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).