(E)-2-acetyl-4-(2-phenyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)but-2-enenitrile

C18H14N4O — CID 118267459

IUPAC(E)-2-acetyl-4-(2-phenyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)but-2-enenitrile
SMILESCC(=O)/C(C#N)=C/Cc1c[nH]c2ncc(-c3ccccc3)nc12
InChIInChI=1S/C18H14N4O/c1-12(23)14(9-19)7-8-15-10-20-18-17(15)22-16(11-21-18)13-5-3-2-4-6-13/h2-7,10-11H,8H2,1H3,(H,20,21)/b14-7+
InChIKeyKPMLCYAAJIGQMR-VGOFMYFVSA-N
MW302.34 g/mol
LogP3.21
Rot. Bonds4

About (E)-2-acetyl-4-(2-phenyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)but-2-enenitrile

(E)-2-acetyl-4-(2-phenyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)but-2-enenitrile (PubChem CID 118267459) has the molecular formula C18H14N4O and a molecular weight of 302.34 g/mol. Its IUPAC name is (E)-2-acetyl-4-(2-phenyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)but-2-enenitrile.

Molecular Properties

Compound Name(E)-2-acetyl-4-(2-phenyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)but-2-enenitrile
PubChem CID118267459
Molecular FormulaC18H14N4O
Molecular Weight302.34 g/mol
Exact Mass302.12
IUPAC Name(E)-2-acetyl-4-(2-phenyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)but-2-enenitrile
SMILESCC(=O)/C(C#N)=C/Cc1c[nH]c2ncc(-c3ccccc3)nc12
InChIInChI=1S/C18H14N4O/c1-12(23)14(9-19)7-8-15-10-20-18-17(15)22-16(11-21-18)13-5-3-2-4-6-13/h2-7,10-11H,8H2,1H3,(H,20,21)/b14-7+
InChIKeyKPMLCYAAJIGQMR-VGOFMYFVSA-N
XLogP3.21
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-4-(2-pyridin-2-yl-5H-pyrrolo[2,3-b]pyrazin-7-yl)but-2-enamide
CID 118267938
2-[2-(2-pyridin-2-yl-5H-pyrrolo[2,3-b]pyrazin-7-yl)ethylidene]propanedinitrile
CID 118267864
(E)-2-acetyl-4-[5-(2-hydroxy-2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-2-enenitrile
CID 118267462
(Z)-2-acetyl-4-[4-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-2-enenitrile
CID 122697140
(E)-2-cyano-4-(2-cyclopentyloxy-5H-pyrrolo[2,3-b]pyrazin-7-yl)but-2-enamide
CID 118267663
(E)-2-cyano-N,N-dimethyl-3-[4-[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide
CID 71472651
(E)-2-cyano-3-[2-[4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 118267648
(Z)-2-isocyano-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)but-2-enenitrile
CID 140752795
3,3-dimethyl-4-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]butan-2-one
CID 68626844
(E)-5-[2-(2-methylpropyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pent-3-en-2-one
CID 158955924
3-cyclopropyl-2-[4-[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]prop-2-enenitrile
CID 140635717
(E)-2-cyano-3-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 118267930

Frequently Asked Questions

What is the IUPAC name of (E)-2-acetyl-4-(2-phenyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)but-2-enenitrile?
The IUPAC name of (E)-2-acetyl-4-(2-phenyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)but-2-enenitrile (CID 118267459) is (E)-2-acetyl-4-(2-phenyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)but-2-enenitrile.
What is the SMILES notation for (E)-2-acetyl-4-(2-phenyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)but-2-enenitrile?
The canonical SMILES for (E)-2-acetyl-4-(2-phenyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)but-2-enenitrile is CC(=O)/C(C#N)=C/Cc1c[nH]c2ncc(-c3ccccc3)nc12.
What is the InChIKey of (E)-2-acetyl-4-(2-phenyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)but-2-enenitrile?
The InChIKey is KPMLCYAAJIGQMR-VGOFMYFVSA-N. The full InChI is InChI=1S/C18H14N4O/c1-12(23)14(9-19)7-8-15-10-20-18-17(15)22-16(11-21-18)13-5-3-2-4-6-13/h2-7,10-11H,8H2,1H3,(H,20,21)/b14-7+.
What are the key properties of (E)-2-acetyl-4-(2-phenyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)but-2-enenitrile?
(E)-2-acetyl-4-(2-phenyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)but-2-enenitrile has a molecular weight of 302.34 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-acetyl-4-(2-phenyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)but-2-enenitrile is sourced from PubChem (CID 118267459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).