5-(1-benzylpyrazol-4-yl)-4-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]-1-methylpyridin-2-one

C24H25N3O2 — CID 146627596

IUPAC5-(1-benzylpyrazol-4-yl)-4-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]-1-methylpyridin-2-one
SMILESC=C/C(=C\C=C(/C)c1cc(=O)n(C)cc1-c1cnn(Cc2ccccc2)c1)OC
InChIInChI=1S/C24H25N3O2/c1-5-21(29-4)12-11-18(2)22-13-24(28)26(3)17-23(22)20-14-25-27(16-20)15-19-9-7-6-8-10-19/h5-14,16-17H,1,15H2,2-4H3/b18-11+,21-12+
InChIKeySNYKNDFRJKPKDK-YOASITJSSA-N
MW387.48 g/mol
LogP4.42
Rot. Bonds7

About 5-(1-benzylpyrazol-4-yl)-4-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]-1-methylpyridin-2-one

5-(1-benzylpyrazol-4-yl)-4-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]-1-methylpyridin-2-one (PubChem CID 146627596) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is 5-(1-benzylpyrazol-4-yl)-4-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-(1-benzylpyrazol-4-yl)-4-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]-1-methylpyridin-2-one
PubChem CID146627596
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Name5-(1-benzylpyrazol-4-yl)-4-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]-1-methylpyridin-2-one
SMILESC=C/C(=C\C=C(/C)c1cc(=O)n(C)cc1-c1cnn(Cc2ccccc2)c1)OC
InChIInChI=1S/C24H25N3O2/c1-5-21(29-4)12-11-18(2)22-13-24(28)26(3)17-23(22)20-14-25-27(16-20)15-19-9-7-6-8-10-19/h5-14,16-17H,1,15H2,2-4H3/b18-11+,21-12+
InChIKeySNYKNDFRJKPKDK-YOASITJSSA-N
XLogP4.42
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 135355041
CID 135355041
CID 135355186
CID 135355186
CID 135355353
CID 135355353
CID 135355382
CID 135355382
CID 135355383
CID 135355383
CID 135355386
CID 135355386
CID 140929063
CID 140929063
CID 135355182
CID 135355182
CID 135355311
CID 135355311
CID 135355395
CID 135355395
CID 135355442
CID 135355442
CID 135355039
CID 135355039

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzylpyrazol-4-yl)-4-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-(1-benzylpyrazol-4-yl)-4-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]-1-methylpyridin-2-one (CID 146627596) is 5-(1-benzylpyrazol-4-yl)-4-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-(1-benzylpyrazol-4-yl)-4-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-(1-benzylpyrazol-4-yl)-4-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]-1-methylpyridin-2-one is C=C/C(=C\C=C(/C)c1cc(=O)n(C)cc1-c1cnn(Cc2ccccc2)c1)OC.
What is the InChIKey of 5-(1-benzylpyrazol-4-yl)-4-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]-1-methylpyridin-2-one?
The InChIKey is SNYKNDFRJKPKDK-YOASITJSSA-N. The full InChI is InChI=1S/C24H25N3O2/c1-5-21(29-4)12-11-18(2)22-13-24(28)26(3)17-23(22)20-14-25-27(16-20)15-19-9-7-6-8-10-19/h5-14,16-17H,1,15H2,2-4H3/b18-11+,21-12+.
What are the key properties of 5-(1-benzylpyrazol-4-yl)-4-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]-1-methylpyridin-2-one?
5-(1-benzylpyrazol-4-yl)-4-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]-1-methylpyridin-2-one has a molecular weight of 387.48 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzylpyrazol-4-yl)-4-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 146627596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).