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'}

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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).