(4Z)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-3-yl]-4-ethylidenepyridazine

C24H20F2N4O4 — CID 71134528

IUPAC(4Z)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-3-yl]-4-ethylidenepyridazine
SMILESC/C=C1/C=CN(c2ccc3c(c2)OC(F)(F)O3)N=C1C1CC=NN1c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H20F2N4O4/c1-2-15-8-10-29(16-3-6-20-22(13-16)34-24(25,26)33-20)28-23(15)18-7-9-27-30(18)17-4-5-19-21(14-17)32-12-11-31-19/h2-6,8-10,13-14,18H,7,11-12H2,1H3/b15-2-
InChIKeyUMOLGYJZJDNDGT-LXOGZNDWSA-N
MW466.44 g/mol
LogP4.68
Rot. Bonds3

About (4Z)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-3-yl]-4-ethylidenepyridazine

(4Z)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-3-yl]-4-ethylidenepyridazine (PubChem CID 71134528) has the molecular formula C24H20F2N4O4 and a molecular weight of 466.44 g/mol. Its IUPAC name is (4Z)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-3-yl]-4-ethylidenepyridazine.

Molecular Properties

Compound Name(4Z)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-3-yl]-4-ethylidenepyridazine
PubChem CID71134528
Molecular FormulaC24H20F2N4O4
Molecular Weight466.44 g/mol
Exact Mass466.15
IUPAC Name(4Z)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-3-yl]-4-ethylidenepyridazine
SMILESC/C=C1/C=CN(c2ccc3c(c2)OC(F)(F)O3)N=C1C1CC=NN1c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H20F2N4O4/c1-2-15-8-10-29(16-3-6-20-22(13-16)34-24(25,26)33-20)28-23(15)18-7-9-27-30(18)17-4-5-19-21(14-17)32-12-11-31-19/h2-6,8-10,13-14,18H,7,11-12H2,1H3/b15-2-
InChIKeyUMOLGYJZJDNDGT-LXOGZNDWSA-N
XLogP4.68
TPSA68.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.44
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-3-yl]-4-ethylidenepyridazine?
The IUPAC name of (4Z)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-3-yl]-4-ethylidenepyridazine (CID 71134528) is (4Z)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-3-yl]-4-ethylidenepyridazine.
What is the SMILES notation for (4Z)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-3-yl]-4-ethylidenepyridazine?
The canonical SMILES for (4Z)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-3-yl]-4-ethylidenepyridazine is C/C=C1/C=CN(c2ccc3c(c2)OC(F)(F)O3)N=C1C1CC=NN1c1ccc2c(c1)OCCO2.
What is the InChIKey of (4Z)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-3-yl]-4-ethylidenepyridazine?
The InChIKey is UMOLGYJZJDNDGT-LXOGZNDWSA-N. The full InChI is InChI=1S/C24H20F2N4O4/c1-2-15-8-10-29(16-3-6-20-22(13-16)34-24(25,26)33-20)28-23(15)18-7-9-27-30(18)17-4-5-19-21(14-17)32-12-11-31-19/h2-6,8-10,13-14,18H,7,11-12H2,1H3/b15-2-.
What are the key properties of (4Z)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-3-yl]-4-ethylidenepyridazine?
(4Z)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-3-yl]-4-ethylidenepyridazine has a molecular weight of 466.44 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-3-yl]-4-ethylidenepyridazine is sourced from PubChem (CID 71134528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).