1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(2,5-difluorophenyl)-3,4-dihydropyrazol-3-yl]pyridazin-4-one

C20H12F4N4O3 — CID 70227374

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(2,5-difluorophenyl)-3,4-dihydropyrazol-3-yl]pyridazin-4-one
SMILESO=c1ccn(-c2ccc3c(c2)OC(F)(F)O3)nc1C1CC=NN1c1cc(F)ccc1F
InChIInChI=1S/C20H12F4N4O3/c21-11-1-3-13(22)15(9-11)28-14(5-7-25-28)19-16(29)6-8-27(26-19)12-2-4-17-18(10-12)31-20(23,24)30-17/h1-4,6-10,14H,5H2
InChIKeyHGARAVFHULNPBK-UHFFFAOYSA-N
MW432.33 g/mol
LogP3.77
Rot. Bonds3

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(2,5-difluorophenyl)-3,4-dihydropyrazol-3-yl]pyridazin-4-one

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(2,5-difluorophenyl)-3,4-dihydropyrazol-3-yl]pyridazin-4-one (PubChem CID 70227374) has the molecular formula C20H12F4N4O3 and a molecular weight of 432.33 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(2,5-difluorophenyl)-3,4-dihydropyrazol-3-yl]pyridazin-4-one.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(2,5-difluorophenyl)-3,4-dihydropyrazol-3-yl]pyridazin-4-one
PubChem CID70227374
Molecular FormulaC20H12F4N4O3
Molecular Weight432.33 g/mol
Exact Mass432.08
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(2,5-difluorophenyl)-3,4-dihydropyrazol-3-yl]pyridazin-4-one
SMILESO=c1ccn(-c2ccc3c(c2)OC(F)(F)O3)nc1C1CC=NN1c1cc(F)ccc1F
InChIInChI=1S/C20H12F4N4O3/c21-11-1-3-13(22)15(9-11)28-14(5-7-25-28)19-16(29)6-8-27(26-19)12-2-4-17-18(10-12)31-20(23,24)30-17/h1-4,6-10,14H,5H2
InChIKeyHGARAVFHULNPBK-UHFFFAOYSA-N
XLogP3.77
TPSA68.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.33
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(2,5-difluorophenyl)-3,4-dihydropyrazol-3-yl]pyridazin-4-one?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(2,5-difluorophenyl)-3,4-dihydropyrazol-3-yl]pyridazin-4-one (CID 70227374) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(2,5-difluorophenyl)-3,4-dihydropyrazol-3-yl]pyridazin-4-one.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(2,5-difluorophenyl)-3,4-dihydropyrazol-3-yl]pyridazin-4-one?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(2,5-difluorophenyl)-3,4-dihydropyrazol-3-yl]pyridazin-4-one is O=c1ccn(-c2ccc3c(c2)OC(F)(F)O3)nc1C1CC=NN1c1cc(F)ccc1F.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(2,5-difluorophenyl)-3,4-dihydropyrazol-3-yl]pyridazin-4-one?
The InChIKey is HGARAVFHULNPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F4N4O3/c21-11-1-3-13(22)15(9-11)28-14(5-7-25-28)19-16(29)6-8-27(26-19)12-2-4-17-18(10-12)31-20(23,24)30-17/h1-4,6-10,14H,5H2.
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(2,5-difluorophenyl)-3,4-dihydropyrazol-3-yl]pyridazin-4-one?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(2,5-difluorophenyl)-3,4-dihydropyrazol-3-yl]pyridazin-4-one has a molecular weight of 432.33 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(2,5-difluorophenyl)-3,4-dihydropyrazol-3-yl]pyridazin-4-one is sourced from PubChem (CID 70227374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).