3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-1-[3-(fluoromethoxy)phenyl]pyridazin-4-one

C22H17FN4O4 — CID 59370085

IUPAC3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-1-[3-(fluoromethoxy)phenyl]pyridazin-4-one
SMILESO=c1ccn(-c2cccc(OCF)c2)nc1-c1ccnn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H17FN4O4/c23-14-31-17-3-1-2-15(12-17)26-9-7-19(28)22(25-26)18-6-8-24-27(18)16-4-5-20-21(13-16)30-11-10-29-20/h1-9,12-13H,10-11,14H2
InChIKeyHJSDLKDCCGATBV-UHFFFAOYSA-N
MW420.40 g/mol
LogP3.16
Rot. Bonds5

About 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-1-[3-(fluoromethoxy)phenyl]pyridazin-4-one

3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-1-[3-(fluoromethoxy)phenyl]pyridazin-4-one (PubChem CID 59370085) has the molecular formula C22H17FN4O4 and a molecular weight of 420.40 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-1-[3-(fluoromethoxy)phenyl]pyridazin-4-one.

Molecular Properties

Compound Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-1-[3-(fluoromethoxy)phenyl]pyridazin-4-one
PubChem CID59370085
Molecular FormulaC22H17FN4O4
Molecular Weight420.40 g/mol
Exact Mass420.12
IUPAC Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-1-[3-(fluoromethoxy)phenyl]pyridazin-4-one
SMILESO=c1ccn(-c2cccc(OCF)c2)nc1-c1ccnn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H17FN4O4/c23-14-31-17-3-1-2-15(12-17)26-9-7-19(28)22(25-26)18-6-8-24-27(18)16-4-5-20-21(13-16)30-11-10-29-20/h1-9,12-13H,10-11,14H2
InChIKeyHJSDLKDCCGATBV-UHFFFAOYSA-N
XLogP3.16
TPSA80.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-1-[3-(fluoromethoxy)phenyl]pyridazin-4-one?
The IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-1-[3-(fluoromethoxy)phenyl]pyridazin-4-one (CID 59370085) is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-1-[3-(fluoromethoxy)phenyl]pyridazin-4-one.
What is the SMILES notation for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-1-[3-(fluoromethoxy)phenyl]pyridazin-4-one?
The canonical SMILES for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-1-[3-(fluoromethoxy)phenyl]pyridazin-4-one is O=c1ccn(-c2cccc(OCF)c2)nc1-c1ccnn1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-1-[3-(fluoromethoxy)phenyl]pyridazin-4-one?
The InChIKey is HJSDLKDCCGATBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O4/c23-14-31-17-3-1-2-15(12-17)26-9-7-19(28)22(25-26)18-6-8-24-27(18)16-4-5-20-21(13-16)30-11-10-29-20/h1-9,12-13H,10-11,14H2.
What are the key properties of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-1-[3-(fluoromethoxy)phenyl]pyridazin-4-one?
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-1-[3-(fluoromethoxy)phenyl]pyridazin-4-one has a molecular weight of 420.40 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-1-[3-(fluoromethoxy)phenyl]pyridazin-4-one is sourced from PubChem (CID 59370085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).