5-[2-(3-bromo-4-fluorophenyl)ethylamino]-4-chloro-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

C18H12BrClF4N4O — CID 55830118

IUPAC5-[2-(3-bromo-4-fluorophenyl)ethylamino]-4-chloro-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESO=c1c(Cl)c(NCCc2ccc(F)c(Br)c2)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C18H12BrClF4N4O/c19-12-7-10(1-3-13(12)21)5-6-25-14-9-27-28(17(29)16(14)20)15-4-2-11(8-26-15)18(22,23)24/h1-4,7-9,25H,5-6H2
InChIKeySCGWSYYOPUMUAY-UHFFFAOYSA-N
MW491.67 g/mol
LogP4.86
Rot. Bonds5

About 5-[2-(3-bromo-4-fluorophenyl)ethylamino]-4-chloro-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

5-[2-(3-bromo-4-fluorophenyl)ethylamino]-4-chloro-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (PubChem CID 55830118) has the molecular formula C18H12BrClF4N4O and a molecular weight of 491.67 g/mol. Its IUPAC name is 5-[2-(3-bromo-4-fluorophenyl)ethylamino]-4-chloro-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.

Molecular Properties

Compound Name5-[2-(3-bromo-4-fluorophenyl)ethylamino]-4-chloro-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
PubChem CID55830118
Molecular FormulaC18H12BrClF4N4O
Molecular Weight491.67 g/mol
Exact Mass489.98
IUPAC Name5-[2-(3-bromo-4-fluorophenyl)ethylamino]-4-chloro-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESO=c1c(Cl)c(NCCc2ccc(F)c(Br)c2)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C18H12BrClF4N4O/c19-12-7-10(1-3-13(12)21)5-6-25-14-9-27-28(17(29)16(14)20)15-4-2-11(8-26-15)18(22,23)24/h1-4,7-9,25H,5-6H2
InChIKeySCGWSYYOPUMUAY-UHFFFAOYSA-N
XLogP4.86
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.67
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-bromo-4-fluorophenyl)ethylamino]-4-chloro-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The IUPAC name of 5-[2-(3-bromo-4-fluorophenyl)ethylamino]-4-chloro-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (CID 55830118) is 5-[2-(3-bromo-4-fluorophenyl)ethylamino]-4-chloro-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.
What is the SMILES notation for 5-[2-(3-bromo-4-fluorophenyl)ethylamino]-4-chloro-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The canonical SMILES for 5-[2-(3-bromo-4-fluorophenyl)ethylamino]-4-chloro-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is O=c1c(Cl)c(NCCc2ccc(F)c(Br)c2)cnn1-c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 5-[2-(3-bromo-4-fluorophenyl)ethylamino]-4-chloro-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The InChIKey is SCGWSYYOPUMUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrClF4N4O/c19-12-7-10(1-3-13(12)21)5-6-25-14-9-27-28(17(29)16(14)20)15-4-2-11(8-26-15)18(22,23)24/h1-4,7-9,25H,5-6H2.
What are the key properties of 5-[2-(3-bromo-4-fluorophenyl)ethylamino]-4-chloro-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
5-[2-(3-bromo-4-fluorophenyl)ethylamino]-4-chloro-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one has a molecular weight of 491.67 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-bromo-4-fluorophenyl)ethylamino]-4-chloro-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is sourced from PubChem (CID 55830118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).