4-[(1Z,3E)-5-amino-1-hydroxy-1-pyrazin-2-ylpenta-1,3-dien-2-yl]benzonitrile

C16H14N4O — CID 89279280

IUPAC4-[(1Z,3E)-5-amino-1-hydroxy-1-pyrazin-2-ylpenta-1,3-dien-2-yl]benzonitrile
SMILESN#Cc1ccc(C(/C=C/CN)=C(\O)c2cnccn2)cc1
InChIInChI=1S/C16H14N4O/c17-7-1-2-14(13-5-3-12(10-18)4-6-13)16(21)15-11-19-8-9-20-15/h1-6,8-9,11,21H,7,17H2/b2-1+,16-14-
InChIKeyWQOYCHUYCTUKRI-CZAKHBHRSA-N
MW278.31 g/mol
LogP2.29
Rot. Bonds4

About 4-[(1Z,3E)-5-amino-1-hydroxy-1-pyrazin-2-ylpenta-1,3-dien-2-yl]benzonitrile

4-[(1Z,3E)-5-amino-1-hydroxy-1-pyrazin-2-ylpenta-1,3-dien-2-yl]benzonitrile (PubChem CID 89279280) has the molecular formula C16H14N4O and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-[(1Z,3E)-5-amino-1-hydroxy-1-pyrazin-2-ylpenta-1,3-dien-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[(1Z,3E)-5-amino-1-hydroxy-1-pyrazin-2-ylpenta-1,3-dien-2-yl]benzonitrile
PubChem CID89279280
Molecular FormulaC16H14N4O
Molecular Weight278.31 g/mol
Exact Mass278.12
IUPAC Name4-[(1Z,3E)-5-amino-1-hydroxy-1-pyrazin-2-ylpenta-1,3-dien-2-yl]benzonitrile
SMILESN#Cc1ccc(C(/C=C/CN)=C(\O)c2cnccn2)cc1
InChIInChI=1S/C16H14N4O/c17-7-1-2-14(13-5-3-12(10-18)4-6-13)16(21)15-11-19-8-9-20-15/h1-6,8-9,11,21H,7,17H2/b2-1+,16-14-
InChIKeyWQOYCHUYCTUKRI-CZAKHBHRSA-N
XLogP2.29
TPSA95.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[(1Z,3E)-5-amino-1-hydroxy-1-pyrazin-2-ylpenta-1,3-dien-2-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-cyanophenyl)methyl]pyrazine-2-carboxamide
CID 110471356
N'-[(E)-3-(4-cyanophenyl)prop-2-enoyl]pyrazine-2-carbohydrazide
CID 24618561
N-(4-cyanophenyl)-N-methylpyrazine-2-carboxamide
CID 113242357
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]pyrazine-2-carboxamide
CID 62909235
[4-(aminomethyl)phenyl]-pyrazin-2-ylmethanone
CID 116548267
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-4-cyanobenzamide
CID 60802706
N-(4-cyano-2-fluorophenyl)pyrazine-2-carboxamide
CID 103820427
pyrazine;pyrazine-2-carbonitrile;pyrazine-2-carboxamide
CID 159756851
4-[2-(2-chloropyrazin-1-ium-1-yl)acetyl]benzonitrile chloride
CID 88820187
4-amino-1-pyrazin-2-ylbutan-1-one
CID 116553317
6-[(E)-but-1-enyl]pyridine-3-carbonitrile
CID 154695168
6-[(4-cyanophenyl)methyl]pyridine-3-carboxamide
CID 59717870

Frequently Asked Questions

What is the IUPAC name of 4-[(1Z,3E)-5-amino-1-hydroxy-1-pyrazin-2-ylpenta-1,3-dien-2-yl]benzonitrile?
The IUPAC name of 4-[(1Z,3E)-5-amino-1-hydroxy-1-pyrazin-2-ylpenta-1,3-dien-2-yl]benzonitrile (CID 89279280) is 4-[(1Z,3E)-5-amino-1-hydroxy-1-pyrazin-2-ylpenta-1,3-dien-2-yl]benzonitrile.
What is the SMILES notation for 4-[(1Z,3E)-5-amino-1-hydroxy-1-pyrazin-2-ylpenta-1,3-dien-2-yl]benzonitrile?
The canonical SMILES for 4-[(1Z,3E)-5-amino-1-hydroxy-1-pyrazin-2-ylpenta-1,3-dien-2-yl]benzonitrile is N#Cc1ccc(C(/C=C/CN)=C(\O)c2cnccn2)cc1.
What is the InChIKey of 4-[(1Z,3E)-5-amino-1-hydroxy-1-pyrazin-2-ylpenta-1,3-dien-2-yl]benzonitrile?
The InChIKey is WQOYCHUYCTUKRI-CZAKHBHRSA-N. The full InChI is InChI=1S/C16H14N4O/c17-7-1-2-14(13-5-3-12(10-18)4-6-13)16(21)15-11-19-8-9-20-15/h1-6,8-9,11,21H,7,17H2/b2-1+,16-14-.
What are the key properties of 4-[(1Z,3E)-5-amino-1-hydroxy-1-pyrazin-2-ylpenta-1,3-dien-2-yl]benzonitrile?
4-[(1Z,3E)-5-amino-1-hydroxy-1-pyrazin-2-ylpenta-1,3-dien-2-yl]benzonitrile has a molecular weight of 278.31 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z,3E)-5-amino-1-hydroxy-1-pyrazin-2-ylpenta-1,3-dien-2-yl]benzonitrile is sourced from PubChem (CID 89279280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).