3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one

C22H15F3N4O4 — CID 59369995

IUPAC3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one
SMILESO=c1ccn(-c2cccc(OC(F)(F)F)c2)nc1-c1ccnn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H15F3N4O4/c23-22(24,25)33-16-3-1-2-14(12-16)28-9-7-18(30)21(27-28)17-6-8-26-29(17)15-4-5-19-20(13-15)32-11-10-31-19/h1-9,12-13H,10-11H2
InChIKeyKLSBYDVWQWOHIA-UHFFFAOYSA-N
MW456.38 g/mol
LogP3.76
Rot. Bonds4

About 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one

3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one (PubChem CID 59369995) has the molecular formula C22H15F3N4O4 and a molecular weight of 456.38 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one.

Molecular Properties

Compound Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one
PubChem CID59369995
Molecular FormulaC22H15F3N4O4
Molecular Weight456.38 g/mol
Exact Mass456.10
IUPAC Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one
SMILESO=c1ccn(-c2cccc(OC(F)(F)F)c2)nc1-c1ccnn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H15F3N4O4/c23-22(24,25)33-16-3-1-2-14(12-16)28-9-7-18(30)21(27-28)17-6-8-26-29(17)15-4-5-19-20(13-15)32-11-10-31-19/h1-9,12-13H,10-11H2
InChIKeyKLSBYDVWQWOHIA-UHFFFAOYSA-N
XLogP3.76
TPSA80.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one?
The IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one (CID 59369995) is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one.
What is the SMILES notation for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one?
The canonical SMILES for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one is O=c1ccn(-c2cccc(OC(F)(F)F)c2)nc1-c1ccnn1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one?
The InChIKey is KLSBYDVWQWOHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O4/c23-22(24,25)33-16-3-1-2-14(12-16)28-9-7-18(30)21(27-28)17-6-8-26-29(17)15-4-5-19-20(13-15)32-11-10-31-19/h1-9,12-13H,10-11H2.
What are the key properties of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one?
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one has a molecular weight of 456.38 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one is sourced from PubChem (CID 59369995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).