1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]pyridazin-4-one

C22H14F2N4O5 — CID 59370087

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]pyridazin-4-one
SMILESO=c1ccn(-c2ccc3c(c2)OC(F)(F)O3)nc1-c1ccnn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H14F2N4O5/c23-22(24)32-18-4-1-13(11-20(18)33-22)27-8-6-16(29)21(26-27)15-5-7-25-28(15)14-2-3-17-19(12-14)31-10-9-30-17/h1-8,11-12H,9-10H2
InChIKeyXTNADOGXTALHIS-UHFFFAOYSA-N
MW452.37 g/mol
LogP3.18
Rot. Bonds3

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]pyridazin-4-one

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]pyridazin-4-one (PubChem CID 59370087) has the molecular formula C22H14F2N4O5 and a molecular weight of 452.37 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]pyridazin-4-one.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]pyridazin-4-one
PubChem CID59370087
Molecular FormulaC22H14F2N4O5
Molecular Weight452.37 g/mol
Exact Mass452.09
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]pyridazin-4-one
SMILESO=c1ccn(-c2ccc3c(c2)OC(F)(F)O3)nc1-c1ccnn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H14F2N4O5/c23-22(24)32-18-4-1-13(11-20(18)33-22)27-8-6-16(29)21(26-27)15-5-7-25-28(15)14-2-3-17-19(12-14)31-10-9-30-17/h1-8,11-12H,9-10H2
InChIKeyXTNADOGXTALHIS-UHFFFAOYSA-N
XLogP3.18
TPSA89.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.37
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]pyridazin-4-one?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]pyridazin-4-one (CID 59370087) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]pyridazin-4-one.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]pyridazin-4-one?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]pyridazin-4-one is O=c1ccn(-c2ccc3c(c2)OC(F)(F)O3)nc1-c1ccnn1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]pyridazin-4-one?
The InChIKey is XTNADOGXTALHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F2N4O5/c23-22(24)32-18-4-1-13(11-20(18)33-22)27-8-6-16(29)21(26-27)15-5-7-25-28(15)14-2-3-17-19(12-14)31-10-9-30-17/h1-8,11-12H,9-10H2.
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]pyridazin-4-one?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]pyridazin-4-one has a molecular weight of 452.37 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]pyridazin-4-one is sourced from PubChem (CID 59370087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).