3-iodo-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyridin-2-one

C14H18IN3O — CID 79784713

IUPAC3-iodo-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyridin-2-one
SMILESCCC(CC)n1ccc(Cn2cccc(I)c2=O)n1
InChIInChI=1S/C14H18IN3O/c1-3-12(4-2)18-9-7-11(16-18)10-17-8-5-6-13(15)14(17)19/h5-9,12H,3-4,10H2,1-2H3
InChIKeyWFLQSYYAWIGCGK-UHFFFAOYSA-N
MW371.22 g/mol
LogP3.06
Rot. Bonds5

About 3-iodo-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyridin-2-one

3-iodo-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyridin-2-one (PubChem CID 79784713) has the molecular formula C14H18IN3O and a molecular weight of 371.22 g/mol. Its IUPAC name is 3-iodo-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyridin-2-one.

Molecular Properties

Compound Name3-iodo-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyridin-2-one
PubChem CID79784713
Molecular FormulaC14H18IN3O
Molecular Weight371.22 g/mol
Exact Mass371.05
IUPAC Name3-iodo-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyridin-2-one
SMILESCCC(CC)n1ccc(Cn2cccc(I)c2=O)n1
InChIInChI=1S/C14H18IN3O/c1-3-12(4-2)18-9-7-11(16-18)10-17-8-5-6-13(15)14(17)19/h5-9,12H,3-4,10H2,1-2H3
InChIKeyWFLQSYYAWIGCGK-UHFFFAOYSA-N
XLogP3.06
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.22
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrimidin-2-one
CID 116618391
3-iodo-1-[(1-methylpyrazol-3-yl)methyl]pyridin-2-one
CID 82882780
3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-iodopyrimidin-4-one
CID 66308642
1-pentan-3-yl-3-(pyrrol-1-ylmethyl)pyrazole
CID 64779775
1-[(1-pentan-3-ylpyrazol-3-yl)methyl]-3-propan-2-ylimidazol-2-one
CID 116625039
6-chloro-5-methoxy-3-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrimidin-4-one
CID 114585455
1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-iodo-4-methylpyridin-2-one
CID 79785291
5-ethyl-5-methyl-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]imidazolidine-2,4-dione
CID 64778325
3-bromo-1-[(1-methylpyrazol-3-yl)methyl]pyridin-2-one
CID 114761326
3-(bromomethyl)-1-pentan-3-ylpyrazole
CID 81222884
1-butyl-3-iodopyridin-2-one
CID 79785091
1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-2-yl]ethanone
CID 79107545

Frequently Asked Questions

What is the IUPAC name of 3-iodo-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyridin-2-one?
The IUPAC name of 3-iodo-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyridin-2-one (CID 79784713) is 3-iodo-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyridin-2-one.
What is the SMILES notation for 3-iodo-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyridin-2-one?
The canonical SMILES for 3-iodo-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyridin-2-one is CCC(CC)n1ccc(Cn2cccc(I)c2=O)n1.
What is the InChIKey of 3-iodo-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyridin-2-one?
The InChIKey is WFLQSYYAWIGCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18IN3O/c1-3-12(4-2)18-9-7-11(16-18)10-17-8-5-6-13(15)14(17)19/h5-9,12H,3-4,10H2,1-2H3.
What are the key properties of 3-iodo-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyridin-2-one?
3-iodo-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyridin-2-one has a molecular weight of 371.22 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyridin-2-one is sourced from PubChem (CID 79784713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).