4-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-3-oxopyrazine-2-carboxamide

C12H13N3O2 — CID 143596523

IUPAC4-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-3-oxopyrazine-2-carboxamide
SMILESC=C/C=C(\C=C)n1ccnc(C(=O)NC)c1=O
InChIInChI=1S/C12H13N3O2/c1-4-6-9(5-2)15-8-7-14-10(12(15)17)11(16)13-3/h4-8H,1-2H2,3H3,(H,13,16)/b9-6+
InChIKeyPKQQHENGYINPGF-RMKNXTFCSA-N
MW231.25 g/mol
LogP0.82
Rot. Bonds4

About 4-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-3-oxopyrazine-2-carboxamide

4-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-3-oxopyrazine-2-carboxamide (PubChem CID 143596523) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 4-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-3-oxopyrazine-2-carboxamide.

Molecular Properties

Compound Name4-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-3-oxopyrazine-2-carboxamide
PubChem CID143596523
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name4-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-3-oxopyrazine-2-carboxamide
SMILESC=C/C=C(\C=C)n1ccnc(C(=O)NC)c1=O
InChIInChI=1S/C12H13N3O2/c1-4-6-9(5-2)15-8-7-14-10(12(15)17)11(16)13-3/h4-8H,1-2H2,3H3,(H,13,16)/b9-6+
InChIKeyPKQQHENGYINPGF-RMKNXTFCSA-N
XLogP0.82
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-3-oxopyrazine-2-carboxamide 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

1-[(3E)-hexa-1,3,5-trien-3-yl]-5-methylpyridin-2-one
CID 162436643
N-methylimidazo[1,2-a]pyrazine-8-carboxamide
CID 130605342
N-methyl-3-oxo-2-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienyl]pyridazine-4-carboxamide
CID 143536580
CID 178177294
CID 178177294
N-methyl-3-prop-2-enylsulfanylpyridine-2-carboxamide
CID 175395068
3-formyl-N-methylpyridine-2-carboxamide
CID 89245626
4-(3-chloro-2-oxopyrazin-1-yl)-N-methylbutanamide
CID 114561776
1-(1-ethylimidazol-2-yl)prop-2-en-1-one
CID 103453576
5-hydroxy-N,1-dimethylimidazole-4-carboxamide
CID 45120270
N-methyl-3-(3-methyl-2-oxopyrazin-1-yl)propanamide
CID 130571190
3,4-dimethoxy-N-methylpyridine-2-carboxamide
CID 156506686
3-(hydrazinecarbonyl)-N-methylpyridine-2-carboxamide
CID 140772564

Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-3-oxopyrazine-2-carboxamide?
The IUPAC name of 4-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-3-oxopyrazine-2-carboxamide (CID 143596523) is 4-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-3-oxopyrazine-2-carboxamide.
What is the SMILES notation for 4-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-3-oxopyrazine-2-carboxamide?
The canonical SMILES for 4-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-3-oxopyrazine-2-carboxamide is C=C/C=C(\C=C)n1ccnc(C(=O)NC)c1=O.
What is the InChIKey of 4-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-3-oxopyrazine-2-carboxamide?
The InChIKey is PKQQHENGYINPGF-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-4-6-9(5-2)15-8-7-14-10(12(15)17)11(16)13-3/h4-8H,1-2H2,3H3,(H,13,16)/b9-6+.
What are the key properties of 4-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-3-oxopyrazine-2-carboxamide?
4-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-3-oxopyrazine-2-carboxamide has a molecular weight of 231.25 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-3-oxopyrazine-2-carboxamide is sourced from PubChem (CID 143596523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).