1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-iodo-4-methylpyridin-2-one

C14H18IN3O — CID 79785291

IUPAC1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-iodo-4-methylpyridin-2-one
SMILESCCC(C)n1ccc(Cn2cc(I)c(C)cc2=O)n1
InChIInChI=1S/C14H18IN3O/c1-4-11(3)18-6-5-12(16-18)8-17-9-13(15)10(2)7-14(17)19/h5-7,9,11H,4,8H2,1-3H3
InChIKeyRPZMCGIPFPSYLI-UHFFFAOYSA-N
MW371.22 g/mol
LogP2.98
Rot. Bonds4

About 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-iodo-4-methylpyridin-2-one

1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-iodo-4-methylpyridin-2-one (PubChem CID 79785291) has the molecular formula C14H18IN3O and a molecular weight of 371.22 g/mol. Its IUPAC name is 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-iodo-4-methylpyridin-2-one.

Molecular Properties

Compound Name1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-iodo-4-methylpyridin-2-one
PubChem CID79785291
Molecular FormulaC14H18IN3O
Molecular Weight371.22 g/mol
Exact Mass371.05
IUPAC Name1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-iodo-4-methylpyridin-2-one
SMILESCCC(C)n1ccc(Cn2cc(I)c(C)cc2=O)n1
InChIInChI=1S/C14H18IN3O/c1-4-11(3)18-6-5-12(16-18)8-17-9-13(15)10(2)7-14(17)19/h5-7,9,11H,4,8H2,1-3H3
InChIKeyRPZMCGIPFPSYLI-UHFFFAOYSA-N
XLogP2.98
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.22
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-iodo-4-methylpyridin-2-one?
The IUPAC name of 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-iodo-4-methylpyridin-2-one (CID 79785291) is 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-iodo-4-methylpyridin-2-one.
What is the SMILES notation for 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-iodo-4-methylpyridin-2-one?
The canonical SMILES for 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-iodo-4-methylpyridin-2-one is CCC(C)n1ccc(Cn2cc(I)c(C)cc2=O)n1.
What is the InChIKey of 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-iodo-4-methylpyridin-2-one?
The InChIKey is RPZMCGIPFPSYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18IN3O/c1-4-11(3)18-6-5-12(16-18)8-17-9-13(15)10(2)7-14(17)19/h5-7,9,11H,4,8H2,1-3H3.
What are the key properties of 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-iodo-4-methylpyridin-2-one?
1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-iodo-4-methylpyridin-2-one has a molecular weight of 371.22 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-iodo-4-methylpyridin-2-one is sourced from PubChem (CID 79785291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).