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

C20H14F2N4O4 — CID 70226504

IUPAC3-[2-(2,2-difluoro-1,3-benzodioxol-4-yl)-3,4-dihydropyrazol-3-yl]-1-(3-hydroxyphenyl)pyridazin-4-one
SMILESO=c1ccn(-c2cccc(O)c2)nc1C1CC=NN1c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C20H14F2N4O4/c21-20(22)29-17-6-2-5-15(19(17)30-20)26-14(7-9-23-26)18-16(28)8-10-25(24-18)12-3-1-4-13(27)11-12/h1-6,8-11,14,27H,7H2
InChIKeyNNRJKEZXPPHAIW-UHFFFAOYSA-N
MW412.35 g/mol
LogP3.20
Rot. Bonds3

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

3-[2-(2,2-difluoro-1,3-benzodioxol-4-yl)-3,4-dihydropyrazol-3-yl]-1-(3-hydroxyphenyl)pyridazin-4-one (PubChem CID 70226504) has the molecular formula C20H14F2N4O4 and a molecular weight of 412.35 g/mol. Its IUPAC name is 3-[2-(2,2-difluoro-1,3-benzodioxol-4-yl)-3,4-dihydropyrazol-3-yl]-1-(3-hydroxyphenyl)pyridazin-4-one.

Molecular Properties

Compound Name3-[2-(2,2-difluoro-1,3-benzodioxol-4-yl)-3,4-dihydropyrazol-3-yl]-1-(3-hydroxyphenyl)pyridazin-4-one
PubChem CID70226504
Molecular FormulaC20H14F2N4O4
Molecular Weight412.35 g/mol
Exact Mass412.10
IUPAC Name3-[2-(2,2-difluoro-1,3-benzodioxol-4-yl)-3,4-dihydropyrazol-3-yl]-1-(3-hydroxyphenyl)pyridazin-4-one
SMILESO=c1ccn(-c2cccc(O)c2)nc1C1CC=NN1c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C20H14F2N4O4/c21-20(22)29-17-6-2-5-15(19(17)30-20)26-14(7-9-23-26)18-16(28)8-10-25(24-18)12-3-1-4-13(27)11-12/h1-6,8-11,14,27H,7H2
InChIKeyNNRJKEZXPPHAIW-UHFFFAOYSA-N
XLogP3.20
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.35
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-difluoro-1,3-benzodioxol-4-yl)-3,4-dihydropyrazol-3-yl]-1-(3-hydroxyphenyl)pyridazin-4-one?
The IUPAC name of 3-[2-(2,2-difluoro-1,3-benzodioxol-4-yl)-3,4-dihydropyrazol-3-yl]-1-(3-hydroxyphenyl)pyridazin-4-one (CID 70226504) is 3-[2-(2,2-difluoro-1,3-benzodioxol-4-yl)-3,4-dihydropyrazol-3-yl]-1-(3-hydroxyphenyl)pyridazin-4-one.
What is the SMILES notation for 3-[2-(2,2-difluoro-1,3-benzodioxol-4-yl)-3,4-dihydropyrazol-3-yl]-1-(3-hydroxyphenyl)pyridazin-4-one?
The canonical SMILES for 3-[2-(2,2-difluoro-1,3-benzodioxol-4-yl)-3,4-dihydropyrazol-3-yl]-1-(3-hydroxyphenyl)pyridazin-4-one is O=c1ccn(-c2cccc(O)c2)nc1C1CC=NN1c1cccc2c1OC(F)(F)O2.
What is the InChIKey of 3-[2-(2,2-difluoro-1,3-benzodioxol-4-yl)-3,4-dihydropyrazol-3-yl]-1-(3-hydroxyphenyl)pyridazin-4-one?
The InChIKey is NNRJKEZXPPHAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N4O4/c21-20(22)29-17-6-2-5-15(19(17)30-20)26-14(7-9-23-26)18-16(28)8-10-25(24-18)12-3-1-4-13(27)11-12/h1-6,8-11,14,27H,7H2.
What are the key properties of 3-[2-(2,2-difluoro-1,3-benzodioxol-4-yl)-3,4-dihydropyrazol-3-yl]-1-(3-hydroxyphenyl)pyridazin-4-one?
3-[2-(2,2-difluoro-1,3-benzodioxol-4-yl)-3,4-dihydropyrazol-3-yl]-1-(3-hydroxyphenyl)pyridazin-4-one has a molecular weight of 412.35 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-difluoro-1,3-benzodioxol-4-yl)-3,4-dihydropyrazol-3-yl]-1-(3-hydroxyphenyl)pyridazin-4-one is sourced from PubChem (CID 70226504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).