4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-methyl-5-(1H-pyrazol-4-yl)pyridin-2-one

C16H17N3O — CID 146626293

IUPAC4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-methyl-5-(1H-pyrazol-4-yl)pyridin-2-one
SMILESC=C/C=C\C=C(/C)c1cc(=O)n(C)cc1-c1cn[nH]c1
InChIInChI=1S/C16H17N3O/c1-4-5-6-7-12(2)14-8-16(20)19(3)11-15(14)13-9-17-18-10-13/h4-11H,1H2,2-3H3,(H,17,18)/b6-5-,12-7+
InChIKeyGZESULOOKBBQKS-UNKATYBDSA-N
MW267.33 g/mol
LogP2.92
Rot. Bonds4

About 4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-methyl-5-(1H-pyrazol-4-yl)pyridin-2-one

4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-methyl-5-(1H-pyrazol-4-yl)pyridin-2-one (PubChem CID 146626293) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-methyl-5-(1H-pyrazol-4-yl)pyridin-2-one.

Molecular Properties

Compound Name4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-methyl-5-(1H-pyrazol-4-yl)pyridin-2-one
PubChem CID146626293
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-methyl-5-(1H-pyrazol-4-yl)pyridin-2-one
SMILESC=C/C=C\C=C(/C)c1cc(=O)n(C)cc1-c1cn[nH]c1
InChIInChI=1S/C16H17N3O/c1-4-5-6-7-12(2)14-8-16(20)19(3)11-15(14)13-9-17-18-10-13/h4-11H,1H2,2-3H3,(H,17,18)/b6-5-,12-7+
InChIKeyGZESULOOKBBQKS-UNKATYBDSA-N
XLogP2.92
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-methyl-5-(1H-pyrazol-4-yl)pyridin-2-one?
The IUPAC name of 4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-methyl-5-(1H-pyrazol-4-yl)pyridin-2-one (CID 146626293) is 4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-methyl-5-(1H-pyrazol-4-yl)pyridin-2-one.
What is the SMILES notation for 4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-methyl-5-(1H-pyrazol-4-yl)pyridin-2-one?
The canonical SMILES for 4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-methyl-5-(1H-pyrazol-4-yl)pyridin-2-one is C=C/C=C\C=C(/C)c1cc(=O)n(C)cc1-c1cn[nH]c1.
What is the InChIKey of 4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-methyl-5-(1H-pyrazol-4-yl)pyridin-2-one?
The InChIKey is GZESULOOKBBQKS-UNKATYBDSA-N. The full InChI is InChI=1S/C16H17N3O/c1-4-5-6-7-12(2)14-8-16(20)19(3)11-15(14)13-9-17-18-10-13/h4-11H,1H2,2-3H3,(H,17,18)/b6-5-,12-7+.
What are the key properties of 4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-methyl-5-(1H-pyrazol-4-yl)pyridin-2-one?
4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-methyl-5-(1H-pyrazol-4-yl)pyridin-2-one has a molecular weight of 267.33 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-methyl-5-(1H-pyrazol-4-yl)pyridin-2-one is sourced from PubChem (CID 146626293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).