3-[[3-[(2-propoxyoxiran-2-yl)amino]phenyl]methyl]-1-(3,4,5-trifluorophenyl)pyridazin-4-one

C22H20F3N3O3 — CID 123824251

IUPAC3-[[3-[(2-propoxyoxiran-2-yl)amino]phenyl]methyl]-1-(3,4,5-trifluorophenyl)pyridazin-4-one
SMILESCCCOC1(Nc2cccc(Cc3nn(-c4cc(F)c(F)c(F)c4)ccc3=O)c2)CO1
InChIInChI=1S/C22H20F3N3O3/c1-2-8-30-22(13-31-22)26-15-5-3-4-14(9-15)10-19-20(29)6-7-28(27-19)16-11-17(23)21(25)18(24)12-16/h3-7,9,11-12,26H,2,8,10,13H2,1H3
InChIKeyVVCFKLXUMVYHCM-UHFFFAOYSA-N
MW431.41 g/mol
LogP3.76
Rot. Bonds8

About 3-[[3-[(2-propoxyoxiran-2-yl)amino]phenyl]methyl]-1-(3,4,5-trifluorophenyl)pyridazin-4-one

3-[[3-[(2-propoxyoxiran-2-yl)amino]phenyl]methyl]-1-(3,4,5-trifluorophenyl)pyridazin-4-one (PubChem CID 123824251) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol. Its IUPAC name is 3-[[3-[(2-propoxyoxiran-2-yl)amino]phenyl]methyl]-1-(3,4,5-trifluorophenyl)pyridazin-4-one.

Molecular Properties

Compound Name3-[[3-[(2-propoxyoxiran-2-yl)amino]phenyl]methyl]-1-(3,4,5-trifluorophenyl)pyridazin-4-one
PubChem CID123824251
Molecular FormulaC22H20F3N3O3
Molecular Weight431.41 g/mol
Exact Mass431.15
IUPAC Name3-[[3-[(2-propoxyoxiran-2-yl)amino]phenyl]methyl]-1-(3,4,5-trifluorophenyl)pyridazin-4-one
SMILESCCCOC1(Nc2cccc(Cc3nn(-c4cc(F)c(F)c(F)c4)ccc3=O)c2)CO1
InChIInChI=1S/C22H20F3N3O3/c1-2-8-30-22(13-31-22)26-15-5-3-4-14(9-15)10-19-20(29)6-7-28(27-19)16-11-17(23)21(25)18(24)12-16/h3-7,9,11-12,26H,2,8,10,13H2,1H3
InChIKeyVVCFKLXUMVYHCM-UHFFFAOYSA-N
XLogP3.76
TPSA68.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(2-propoxyoxiran-2-yl)amino]phenyl]methyl]-1-(3,4,5-trifluorophenyl)pyridazin-4-one?
The IUPAC name of 3-[[3-[(2-propoxyoxiran-2-yl)amino]phenyl]methyl]-1-(3,4,5-trifluorophenyl)pyridazin-4-one (CID 123824251) is 3-[[3-[(2-propoxyoxiran-2-yl)amino]phenyl]methyl]-1-(3,4,5-trifluorophenyl)pyridazin-4-one.
What is the SMILES notation for 3-[[3-[(2-propoxyoxiran-2-yl)amino]phenyl]methyl]-1-(3,4,5-trifluorophenyl)pyridazin-4-one?
The canonical SMILES for 3-[[3-[(2-propoxyoxiran-2-yl)amino]phenyl]methyl]-1-(3,4,5-trifluorophenyl)pyridazin-4-one is CCCOC1(Nc2cccc(Cc3nn(-c4cc(F)c(F)c(F)c4)ccc3=O)c2)CO1.
What is the InChIKey of 3-[[3-[(2-propoxyoxiran-2-yl)amino]phenyl]methyl]-1-(3,4,5-trifluorophenyl)pyridazin-4-one?
The InChIKey is VVCFKLXUMVYHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O3/c1-2-8-30-22(13-31-22)26-15-5-3-4-14(9-15)10-19-20(29)6-7-28(27-19)16-11-17(23)21(25)18(24)12-16/h3-7,9,11-12,26H,2,8,10,13H2,1H3.
What are the key properties of 3-[[3-[(2-propoxyoxiran-2-yl)amino]phenyl]methyl]-1-(3,4,5-trifluorophenyl)pyridazin-4-one?
3-[[3-[(2-propoxyoxiran-2-yl)amino]phenyl]methyl]-1-(3,4,5-trifluorophenyl)pyridazin-4-one has a molecular weight of 431.41 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(2-propoxyoxiran-2-yl)amino]phenyl]methyl]-1-(3,4,5-trifluorophenyl)pyridazin-4-one is sourced from PubChem (CID 123824251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).