8-(1,3-benzodioxol-5-yl)-6-propan-2-ylpyrido[2,3-d]pyridazin-5-one

C17H15N3O3 — CID 19700747

IUPAC8-(1,3-benzodioxol-5-yl)-6-propan-2-ylpyrido[2,3-d]pyridazin-5-one
SMILESCC(C)n1nc(-c2ccc3c(c2)OCO3)c2ncccc2c1=O
InChIInChI=1S/C17H15N3O3/c1-10(2)20-17(21)12-4-3-7-18-16(12)15(19-20)11-5-6-13-14(8-11)23-9-22-13/h3-8,10H,9H2,1-2H3
InChIKeyWHSKTUKXESFSFT-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.77
Rot. Bonds2

About 8-(1,3-benzodioxol-5-yl)-6-propan-2-ylpyrido[2,3-d]pyridazin-5-one

8-(1,3-benzodioxol-5-yl)-6-propan-2-ylpyrido[2,3-d]pyridazin-5-one (PubChem CID 19700747) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 8-(1,3-benzodioxol-5-yl)-6-propan-2-ylpyrido[2,3-d]pyridazin-5-one.

Molecular Properties

Compound Name8-(1,3-benzodioxol-5-yl)-6-propan-2-ylpyrido[2,3-d]pyridazin-5-one
PubChem CID19700747
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name8-(1,3-benzodioxol-5-yl)-6-propan-2-ylpyrido[2,3-d]pyridazin-5-one
SMILESCC(C)n1nc(-c2ccc3c(c2)OCO3)c2ncccc2c1=O
InChIInChI=1S/C17H15N3O3/c1-10(2)20-17(21)12-4-3-7-18-16(12)15(19-20)11-5-6-13-14(8-11)23-9-22-13/h3-8,10H,9H2,1-2H3
InChIKeyWHSKTUKXESFSFT-UHFFFAOYSA-N
XLogP2.77
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzodioxol-5-yl)-6-propan-2-ylpyrido[2,3-d]pyridazin-5-one?
The IUPAC name of 8-(1,3-benzodioxol-5-yl)-6-propan-2-ylpyrido[2,3-d]pyridazin-5-one (CID 19700747) is 8-(1,3-benzodioxol-5-yl)-6-propan-2-ylpyrido[2,3-d]pyridazin-5-one.
What is the SMILES notation for 8-(1,3-benzodioxol-5-yl)-6-propan-2-ylpyrido[2,3-d]pyridazin-5-one?
The canonical SMILES for 8-(1,3-benzodioxol-5-yl)-6-propan-2-ylpyrido[2,3-d]pyridazin-5-one is CC(C)n1nc(-c2ccc3c(c2)OCO3)c2ncccc2c1=O.
What is the InChIKey of 8-(1,3-benzodioxol-5-yl)-6-propan-2-ylpyrido[2,3-d]pyridazin-5-one?
The InChIKey is WHSKTUKXESFSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-10(2)20-17(21)12-4-3-7-18-16(12)15(19-20)11-5-6-13-14(8-11)23-9-22-13/h3-8,10H,9H2,1-2H3.
What are the key properties of 8-(1,3-benzodioxol-5-yl)-6-propan-2-ylpyrido[2,3-d]pyridazin-5-one?
8-(1,3-benzodioxol-5-yl)-6-propan-2-ylpyrido[2,3-d]pyridazin-5-one has a molecular weight of 309.33 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-benzodioxol-5-yl)-6-propan-2-ylpyrido[2,3-d]pyridazin-5-one is sourced from PubChem (CID 19700747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).