1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one

C21H14F2N4O4 — CID 58072173

IUPAC1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
SMILESCOc1cn(-c2cccc3c2OC(F)(F)O3)nc(-c2ccnn2-c2ccccc2)c1=O
InChIInChI=1S/C21H14F2N4O4/c1-29-17-12-26(15-8-5-9-16-20(15)31-21(22,23)30-16)25-18(19(17)28)14-10-11-24-27(14)13-6-3-2-4-7-13/h2-12H,1H3
InChIKeyUPFXVEZQSJCMTK-UHFFFAOYSA-N
MW424.36 g/mol
LogP3.42
Rot. Bonds4

About 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one

1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one (PubChem CID 58072173) has the molecular formula C21H14F2N4O4 and a molecular weight of 424.36 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
PubChem CID58072173
Molecular FormulaC21H14F2N4O4
Molecular Weight424.36 g/mol
Exact Mass424.10
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
SMILESCOc1cn(-c2cccc3c2OC(F)(F)O3)nc(-c2ccnn2-c2ccccc2)c1=O
InChIInChI=1S/C21H14F2N4O4/c1-29-17-12-26(15-8-5-9-16-20(15)31-21(22,23)30-16)25-18(19(17)28)14-10-11-24-27(14)13-6-3-2-4-7-13/h2-12H,1H3
InChIKeyUPFXVEZQSJCMTK-UHFFFAOYSA-N
XLogP3.42
TPSA80.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.36
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one (CID 58072173) is 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one is COc1cn(-c2cccc3c2OC(F)(F)O3)nc(-c2ccnn2-c2ccccc2)c1=O.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one?
The InChIKey is UPFXVEZQSJCMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N4O4/c1-29-17-12-26(15-8-5-9-16-20(15)31-21(22,23)30-16)25-18(19(17)28)14-10-11-24-27(14)13-6-3-2-4-7-13/h2-12H,1H3.
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one?
1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one has a molecular weight of 424.36 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one is sourced from PubChem (CID 58072173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).