6-(2,2-dimethylpropylsulfonyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one

C13H21N3O3S — CID 146091701

IUPAC6-(2,2-dimethylpropylsulfonyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one
SMILESCn1nc2c(cc1=O)CN(S(=O)(=O)CC(C)(C)C)CC2
InChIInChI=1S/C13H21N3O3S/c1-13(2,3)9-20(18,19)16-6-5-11-10(8-16)7-12(17)15(4)14-11/h7H,5-6,8-9H2,1-4H3
InChIKeyFWBIGRHXENQUHE-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.51
Rot. Bonds2

About 6-(2,2-dimethylpropylsulfonyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one

6-(2,2-dimethylpropylsulfonyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one (PubChem CID 146091701) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 6-(2,2-dimethylpropylsulfonyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one.

Molecular Properties

Compound Name6-(2,2-dimethylpropylsulfonyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one
PubChem CID146091701
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name6-(2,2-dimethylpropylsulfonyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one
SMILESCn1nc2c(cc1=O)CN(S(=O)(=O)CC(C)(C)C)CC2
InChIInChI=1S/C13H21N3O3S/c1-13(2,3)9-20(18,19)16-6-5-11-10(8-16)7-12(17)15(4)14-11/h7H,5-6,8-9H2,1-4H3
InChIKeyFWBIGRHXENQUHE-UHFFFAOYSA-N
XLogP0.51
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dimethylpropylsulfonyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one?
The IUPAC name of 6-(2,2-dimethylpropylsulfonyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one (CID 146091701) is 6-(2,2-dimethylpropylsulfonyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one.
What is the SMILES notation for 6-(2,2-dimethylpropylsulfonyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one?
The canonical SMILES for 6-(2,2-dimethylpropylsulfonyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one is Cn1nc2c(cc1=O)CN(S(=O)(=O)CC(C)(C)C)CC2.
What is the InChIKey of 6-(2,2-dimethylpropylsulfonyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one?
The InChIKey is FWBIGRHXENQUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-13(2,3)9-20(18,19)16-6-5-11-10(8-16)7-12(17)15(4)14-11/h7H,5-6,8-9H2,1-4H3.
What are the key properties of 6-(2,2-dimethylpropylsulfonyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one?
6-(2,2-dimethylpropylsulfonyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one has a molecular weight of 299.40 g/mol, XLogP of 0.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-dimethylpropylsulfonyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one is sourced from PubChem (CID 146091701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).