4-(bromomethyl)-6-(3-fluoro-4-methoxyphenyl)-2-[(4-fluorophenyl)methyl]pyridazin-3-one

C19H15BrF2N2O2 — CID 23102902

IUPAC4-(bromomethyl)-6-(3-fluoro-4-methoxyphenyl)-2-[(4-fluorophenyl)methyl]pyridazin-3-one
SMILESCOc1ccc(-c2cc(CBr)c(=O)n(Cc3ccc(F)cc3)n2)cc1F
InChIInChI=1S/C19H15BrF2N2O2/c1-26-18-7-4-13(8-16(18)22)17-9-14(10-20)19(25)24(23-17)11-12-2-5-15(21)6-3-12/h2-9H,10-11H2,1H3
InChIKeyJDQKGGORHAGXRR-UHFFFAOYSA-N
MW421.24 g/mol
LogP4.14
Rot. Bonds5

About 4-(bromomethyl)-6-(3-fluoro-4-methoxyphenyl)-2-[(4-fluorophenyl)methyl]pyridazin-3-one

4-(bromomethyl)-6-(3-fluoro-4-methoxyphenyl)-2-[(4-fluorophenyl)methyl]pyridazin-3-one (PubChem CID 23102902) has the molecular formula C19H15BrF2N2O2 and a molecular weight of 421.24 g/mol. Its IUPAC name is 4-(bromomethyl)-6-(3-fluoro-4-methoxyphenyl)-2-[(4-fluorophenyl)methyl]pyridazin-3-one.

Molecular Properties

Compound Name4-(bromomethyl)-6-(3-fluoro-4-methoxyphenyl)-2-[(4-fluorophenyl)methyl]pyridazin-3-one
PubChem CID23102902
Molecular FormulaC19H15BrF2N2O2
Molecular Weight421.24 g/mol
Exact Mass420.03
IUPAC Name4-(bromomethyl)-6-(3-fluoro-4-methoxyphenyl)-2-[(4-fluorophenyl)methyl]pyridazin-3-one
SMILESCOc1ccc(-c2cc(CBr)c(=O)n(Cc3ccc(F)cc3)n2)cc1F
InChIInChI=1S/C19H15BrF2N2O2/c1-26-18-7-4-13(8-16(18)22)17-9-14(10-20)19(25)24(23-17)11-12-2-5-15(21)6-3-12/h2-9H,10-11H2,1H3
InChIKeyJDQKGGORHAGXRR-UHFFFAOYSA-N
XLogP4.14
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.24
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-(bromomethyl)-6-(3-fluoro-4-methoxyphenyl)-2-[(4-fluorophenyl)methyl]pyridazin-3-one?
The IUPAC name of 4-(bromomethyl)-6-(3-fluoro-4-methoxyphenyl)-2-[(4-fluorophenyl)methyl]pyridazin-3-one (CID 23102902) is 4-(bromomethyl)-6-(3-fluoro-4-methoxyphenyl)-2-[(4-fluorophenyl)methyl]pyridazin-3-one.
What is the SMILES notation for 4-(bromomethyl)-6-(3-fluoro-4-methoxyphenyl)-2-[(4-fluorophenyl)methyl]pyridazin-3-one?
The canonical SMILES for 4-(bromomethyl)-6-(3-fluoro-4-methoxyphenyl)-2-[(4-fluorophenyl)methyl]pyridazin-3-one is COc1ccc(-c2cc(CBr)c(=O)n(Cc3ccc(F)cc3)n2)cc1F.
What is the InChIKey of 4-(bromomethyl)-6-(3-fluoro-4-methoxyphenyl)-2-[(4-fluorophenyl)methyl]pyridazin-3-one?
The InChIKey is JDQKGGORHAGXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF2N2O2/c1-26-18-7-4-13(8-16(18)22)17-9-14(10-20)19(25)24(23-17)11-12-2-5-15(21)6-3-12/h2-9H,10-11H2,1H3.
What are the key properties of 4-(bromomethyl)-6-(3-fluoro-4-methoxyphenyl)-2-[(4-fluorophenyl)methyl]pyridazin-3-one?
4-(bromomethyl)-6-(3-fluoro-4-methoxyphenyl)-2-[(4-fluorophenyl)methyl]pyridazin-3-one has a molecular weight of 421.24 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-6-(3-fluoro-4-methoxyphenyl)-2-[(4-fluorophenyl)methyl]pyridazin-3-one is sourced from PubChem (CID 23102902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).