5-bromo-4-(5-chloro-2-methoxyphenyl)-3-[(4-fluorophenyl)methyl]-1H-pyridazin-6-one

C18H13BrClFN2O2 — CID 127029931

IUPAC5-bromo-4-(5-chloro-2-methoxyphenyl)-3-[(4-fluorophenyl)methyl]-1H-pyridazin-6-one
SMILESCOc1ccc(Cl)cc1-c1c(Cc2ccc(F)cc2)n[nH]c(=O)c1Br
InChIInChI=1S/C18H13BrClFN2O2/c1-25-15-7-4-11(20)9-13(15)16-14(22-23-18(24)17(16)19)8-10-2-5-12(21)6-3-10/h2-7,9H,8H2,1H3,(H,23,24)
InChIKeyYJPYAKXMGOANMQ-UHFFFAOYSA-N
MW423.67 g/mol
LogP4.59
Rot. Bonds4

About 5-bromo-4-(5-chloro-2-methoxyphenyl)-3-[(4-fluorophenyl)methyl]-1H-pyridazin-6-one

5-bromo-4-(5-chloro-2-methoxyphenyl)-3-[(4-fluorophenyl)methyl]-1H-pyridazin-6-one (PubChem CID 127029931) has the molecular formula C18H13BrClFN2O2 and a molecular weight of 423.67 g/mol. Its IUPAC name is 5-bromo-4-(5-chloro-2-methoxyphenyl)-3-[(4-fluorophenyl)methyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-bromo-4-(5-chloro-2-methoxyphenyl)-3-[(4-fluorophenyl)methyl]-1H-pyridazin-6-one
PubChem CID127029931
Molecular FormulaC18H13BrClFN2O2
Molecular Weight423.67 g/mol
Exact Mass421.98
IUPAC Name5-bromo-4-(5-chloro-2-methoxyphenyl)-3-[(4-fluorophenyl)methyl]-1H-pyridazin-6-one
SMILESCOc1ccc(Cl)cc1-c1c(Cc2ccc(F)cc2)n[nH]c(=O)c1Br
InChIInChI=1S/C18H13BrClFN2O2/c1-25-15-7-4-11(20)9-13(15)16-14(22-23-18(24)17(16)19)8-10-2-5-12(21)6-3-10/h2-7,9H,8H2,1H3,(H,23,24)
InChIKeyYJPYAKXMGOANMQ-UHFFFAOYSA-N
XLogP4.59
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.67
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(5-chloro-2-methoxyphenyl)-3-[(4-fluorophenyl)methyl]-1H-pyridazin-6-one?
The IUPAC name of 5-bromo-4-(5-chloro-2-methoxyphenyl)-3-[(4-fluorophenyl)methyl]-1H-pyridazin-6-one (CID 127029931) is 5-bromo-4-(5-chloro-2-methoxyphenyl)-3-[(4-fluorophenyl)methyl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-bromo-4-(5-chloro-2-methoxyphenyl)-3-[(4-fluorophenyl)methyl]-1H-pyridazin-6-one?
The canonical SMILES for 5-bromo-4-(5-chloro-2-methoxyphenyl)-3-[(4-fluorophenyl)methyl]-1H-pyridazin-6-one is COc1ccc(Cl)cc1-c1c(Cc2ccc(F)cc2)n[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-(5-chloro-2-methoxyphenyl)-3-[(4-fluorophenyl)methyl]-1H-pyridazin-6-one?
The InChIKey is YJPYAKXMGOANMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrClFN2O2/c1-25-15-7-4-11(20)9-13(15)16-14(22-23-18(24)17(16)19)8-10-2-5-12(21)6-3-10/h2-7,9H,8H2,1H3,(H,23,24).
What are the key properties of 5-bromo-4-(5-chloro-2-methoxyphenyl)-3-[(4-fluorophenyl)methyl]-1H-pyridazin-6-one?
5-bromo-4-(5-chloro-2-methoxyphenyl)-3-[(4-fluorophenyl)methyl]-1H-pyridazin-6-one has a molecular weight of 423.67 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(5-chloro-2-methoxyphenyl)-3-[(4-fluorophenyl)methyl]-1H-pyridazin-6-one is sourced from PubChem (CID 127029931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).