2-(3-ethylsulfonylpropyl)-5,6,7,8-tetrahydropyrido[3,2-c]pyridazin-3-one

C12H19N3O3S — CID 103218005

IUPAC2-(3-ethylsulfonylpropyl)-5,6,7,8-tetrahydropyrido[3,2-c]pyridazin-3-one
SMILESCCS(=O)(=O)CCCn1nc2c(cc1=O)NCCC2
InChIInChI=1S/C12H19N3O3S/c1-2-19(17,18)8-4-7-15-12(16)9-11-10(14-15)5-3-6-13-11/h9,13H,2-8H2,1H3
InChIKeyHRXHJVVACDQJDS-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.43
Rot. Bonds5

About 2-(3-ethylsulfonylpropyl)-5,6,7,8-tetrahydropyrido[3,2-c]pyridazin-3-one

2-(3-ethylsulfonylpropyl)-5,6,7,8-tetrahydropyrido[3,2-c]pyridazin-3-one (PubChem CID 103218005) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-(3-ethylsulfonylpropyl)-5,6,7,8-tetrahydropyrido[3,2-c]pyridazin-3-one.

Molecular Properties

Compound Name2-(3-ethylsulfonylpropyl)-5,6,7,8-tetrahydropyrido[3,2-c]pyridazin-3-one
PubChem CID103218005
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name2-(3-ethylsulfonylpropyl)-5,6,7,8-tetrahydropyrido[3,2-c]pyridazin-3-one
SMILESCCS(=O)(=O)CCCn1nc2c(cc1=O)NCCC2
InChIInChI=1S/C12H19N3O3S/c1-2-19(17,18)8-4-7-15-12(16)9-11-10(14-15)5-3-6-13-11/h9,13H,2-8H2,1H3
InChIKeyHRXHJVVACDQJDS-UHFFFAOYSA-N
XLogP0.43
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonylpropyl)-5,6,7,8-tetrahydropyrido[3,2-c]pyridazin-3-one?
The IUPAC name of 2-(3-ethylsulfonylpropyl)-5,6,7,8-tetrahydropyrido[3,2-c]pyridazin-3-one (CID 103218005) is 2-(3-ethylsulfonylpropyl)-5,6,7,8-tetrahydropyrido[3,2-c]pyridazin-3-one.
What is the SMILES notation for 2-(3-ethylsulfonylpropyl)-5,6,7,8-tetrahydropyrido[3,2-c]pyridazin-3-one?
The canonical SMILES for 2-(3-ethylsulfonylpropyl)-5,6,7,8-tetrahydropyrido[3,2-c]pyridazin-3-one is CCS(=O)(=O)CCCn1nc2c(cc1=O)NCCC2.
What is the InChIKey of 2-(3-ethylsulfonylpropyl)-5,6,7,8-tetrahydropyrido[3,2-c]pyridazin-3-one?
The InChIKey is HRXHJVVACDQJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-2-19(17,18)8-4-7-15-12(16)9-11-10(14-15)5-3-6-13-11/h9,13H,2-8H2,1H3.
What are the key properties of 2-(3-ethylsulfonylpropyl)-5,6,7,8-tetrahydropyrido[3,2-c]pyridazin-3-one?
2-(3-ethylsulfonylpropyl)-5,6,7,8-tetrahydropyrido[3,2-c]pyridazin-3-one has a molecular weight of 285.37 g/mol, XLogP of 0.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonylpropyl)-5,6,7,8-tetrahydropyrido[3,2-c]pyridazin-3-one is sourced from PubChem (CID 103218005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).