3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-1-pyridin-4-ylpyridazin-4-one

C20H15N5O3 — CID 46873292

IUPAC3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-1-pyridin-4-ylpyridazin-4-one
SMILESO=c1ccn(-c2ccncc2)nc1-c1ccnn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H15N5O3/c26-17-6-10-24(14-3-7-21-8-4-14)23-20(17)16-5-9-22-25(16)15-1-2-18-19(13-15)28-12-11-27-18/h1-10,13H,11-12H2
InChIKeyYVKDNRNAVQIQEW-UHFFFAOYSA-N
MW373.37 g/mol
LogP2.25
Rot. Bonds3

About 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-1-pyridin-4-ylpyridazin-4-one

3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-1-pyridin-4-ylpyridazin-4-one (PubChem CID 46873292) has the molecular formula C20H15N5O3 and a molecular weight of 373.37 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-1-pyridin-4-ylpyridazin-4-one.

Molecular Properties

Compound Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-1-pyridin-4-ylpyridazin-4-one
PubChem CID46873292
Molecular FormulaC20H15N5O3
Molecular Weight373.37 g/mol
Exact Mass373.12
IUPAC Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-1-pyridin-4-ylpyridazin-4-one
SMILESO=c1ccn(-c2ccncc2)nc1-c1ccnn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H15N5O3/c26-17-6-10-24(14-3-7-21-8-4-14)23-20(17)16-5-9-22-25(16)15-1-2-18-19(13-15)28-12-11-27-18/h1-10,13H,11-12H2
InChIKeyYVKDNRNAVQIQEW-UHFFFAOYSA-N
XLogP2.25
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 52.25
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-pyridin-4-ylpyridazin-4-one?
The IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-1-pyridin-4-ylpyridazin-4-one (CID 46873292) is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-1-pyridin-4-ylpyridazin-4-one.
What is the SMILES notation for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-1-pyridin-4-ylpyridazin-4-one?
The canonical SMILES for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-1-pyridin-4-ylpyridazin-4-one is O=c1ccn(-c2ccncc2)nc1-c1ccnn1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-1-pyridin-4-ylpyridazin-4-one?
The InChIKey is YVKDNRNAVQIQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O3/c26-17-6-10-24(14-3-7-21-8-4-14)23-20(17)16-5-9-22-25(16)15-1-2-18-19(13-15)28-12-11-27-18/h1-10,13H,11-12H2.
What are the key properties of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-1-pyridin-4-ylpyridazin-4-one?
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-1-pyridin-4-ylpyridazin-4-one has a molecular weight of 373.37 g/mol, XLogP of 2.25, 3 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-pyridin-4-ylpyridazin-4-one is sourced from PubChem (CID 46873292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).