4-chloro-5-[1-(2-hydroxy-5-methoxyphenyl)ethylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

C19H16ClF3N4O3 — CID 133287832

IUPAC4-chloro-5-[1-(2-hydroxy-5-methoxyphenyl)ethylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESCOc1ccc(O)c(C(C)Nc2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)c1
InChIInChI=1S/C19H16ClF3N4O3/c1-10(13-7-12(30-2)4-5-15(13)28)26-14-9-25-27(18(29)17(14)20)16-6-3-11(8-24-16)19(21,22)23/h3-10,26,28H,1-2H3
InChIKeyZNKKFKGFNUWHTR-UHFFFAOYSA-N
MW440.81 g/mol
LogP4.19
Rot. Bonds5

About 4-chloro-5-[1-(2-hydroxy-5-methoxyphenyl)ethylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

4-chloro-5-[1-(2-hydroxy-5-methoxyphenyl)ethylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (PubChem CID 133287832) has the molecular formula C19H16ClF3N4O3 and a molecular weight of 440.81 g/mol. Its IUPAC name is 4-chloro-5-[1-(2-hydroxy-5-methoxyphenyl)ethylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[1-(2-hydroxy-5-methoxyphenyl)ethylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
PubChem CID133287832
Molecular FormulaC19H16ClF3N4O3
Molecular Weight440.81 g/mol
Exact Mass440.09
IUPAC Name4-chloro-5-[1-(2-hydroxy-5-methoxyphenyl)ethylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESCOc1ccc(O)c(C(C)Nc2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)c1
InChIInChI=1S/C19H16ClF3N4O3/c1-10(13-7-12(30-2)4-5-15(13)28)26-14-9-25-27(18(29)17(14)20)16-6-3-11(8-24-16)19(21,22)23/h3-10,26,28H,1-2H3
InChIKeyZNKKFKGFNUWHTR-UHFFFAOYSA-N
XLogP4.19
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.81
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[1-(2-hydroxy-5-methoxyphenyl)ethylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The IUPAC name of 4-chloro-5-[1-(2-hydroxy-5-methoxyphenyl)ethylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (CID 133287832) is 4-chloro-5-[1-(2-hydroxy-5-methoxyphenyl)ethylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[1-(2-hydroxy-5-methoxyphenyl)ethylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[1-(2-hydroxy-5-methoxyphenyl)ethylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is COc1ccc(O)c(C(C)Nc2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)c1.
What is the InChIKey of 4-chloro-5-[1-(2-hydroxy-5-methoxyphenyl)ethylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The InChIKey is ZNKKFKGFNUWHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N4O3/c1-10(13-7-12(30-2)4-5-15(13)28)26-14-9-25-27(18(29)17(14)20)16-6-3-11(8-24-16)19(21,22)23/h3-10,26,28H,1-2H3.
What are the key properties of 4-chloro-5-[1-(2-hydroxy-5-methoxyphenyl)ethylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
4-chloro-5-[1-(2-hydroxy-5-methoxyphenyl)ethylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one has a molecular weight of 440.81 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[1-(2-hydroxy-5-methoxyphenyl)ethylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is sourced from PubChem (CID 133287832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).