1-[[2-(bromomethyl)phenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one

C20H16BrN3O — CID 129052090

IUPAC1-[[2-(bromomethyl)phenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one
SMILESO=c1ccc(-c2ccc3cn[nH]c3c2)cn1Cc1ccccc1CBr
InChIInChI=1S/C20H16BrN3O/c21-10-15-3-1-2-4-17(15)12-24-13-18(7-8-20(24)25)14-5-6-16-11-22-23-19(16)9-14/h1-9,11,13H,10,12H2,(H,22,23)
InChIKeyDOEMGVMNDFERBK-UHFFFAOYSA-N
MW394.27 g/mol
LogP4.33
Rot. Bonds4

About 1-[[2-(bromomethyl)phenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one

1-[[2-(bromomethyl)phenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one (PubChem CID 129052090) has the molecular formula C20H16BrN3O and a molecular weight of 394.27 g/mol. Its IUPAC name is 1-[[2-(bromomethyl)phenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one.

Molecular Properties

Compound Name1-[[2-(bromomethyl)phenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one
PubChem CID129052090
Molecular FormulaC20H16BrN3O
Molecular Weight394.27 g/mol
Exact Mass393.05
IUPAC Name1-[[2-(bromomethyl)phenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one
SMILESO=c1ccc(-c2ccc3cn[nH]c3c2)cn1Cc1ccccc1CBr
InChIInChI=1S/C20H16BrN3O/c21-10-15-3-1-2-4-17(15)12-24-13-18(7-8-20(24)25)14-5-6-16-11-22-23-19(16)9-14/h1-9,11,13H,10,12H2,(H,22,23)
InChIKeyDOEMGVMNDFERBK-UHFFFAOYSA-N
XLogP4.33
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(bromomethyl)phenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one?
The IUPAC name of 1-[[2-(bromomethyl)phenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one (CID 129052090) is 1-[[2-(bromomethyl)phenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one.
What is the SMILES notation for 1-[[2-(bromomethyl)phenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one?
The canonical SMILES for 1-[[2-(bromomethyl)phenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one is O=c1ccc(-c2ccc3cn[nH]c3c2)cn1Cc1ccccc1CBr.
What is the InChIKey of 1-[[2-(bromomethyl)phenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one?
The InChIKey is DOEMGVMNDFERBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O/c21-10-15-3-1-2-4-17(15)12-24-13-18(7-8-20(24)25)14-5-6-16-11-22-23-19(16)9-14/h1-9,11,13H,10,12H2,(H,22,23).
What are the key properties of 1-[[2-(bromomethyl)phenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one?
1-[[2-(bromomethyl)phenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one has a molecular weight of 394.27 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(bromomethyl)phenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one is sourced from PubChem (CID 129052090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).