5,6-dimethyl-3-(4-methylsulfonylpiperazin-1-yl)pyridazine-4-carbonitrile

C12H17N5O2S — CID 36615863

IUPAC5,6-dimethyl-3-(4-methylsulfonylpiperazin-1-yl)pyridazine-4-carbonitrile
SMILESCc1nnc(N2CCN(S(C)(=O)=O)CC2)c(C#N)c1C
InChIInChI=1S/C12H17N5O2S/c1-9-10(2)14-15-12(11(9)8-13)16-4-6-17(7-5-16)20(3,18)19/h4-7H2,1-3H3
InChIKeyXOXZWHBATAHVMV-UHFFFAOYSA-N
MW295.37 g/mol
LogP0.05
Rot. Bonds2

About 5,6-dimethyl-3-(4-methylsulfonylpiperazin-1-yl)pyridazine-4-carbonitrile

5,6-dimethyl-3-(4-methylsulfonylpiperazin-1-yl)pyridazine-4-carbonitrile (PubChem CID 36615863) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is 5,6-dimethyl-3-(4-methylsulfonylpiperazin-1-yl)pyridazine-4-carbonitrile.

Molecular Properties

Compound Name5,6-dimethyl-3-(4-methylsulfonylpiperazin-1-yl)pyridazine-4-carbonitrile
PubChem CID36615863
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC Name5,6-dimethyl-3-(4-methylsulfonylpiperazin-1-yl)pyridazine-4-carbonitrile
SMILESCc1nnc(N2CCN(S(C)(=O)=O)CC2)c(C#N)c1C
InChIInChI=1S/C12H17N5O2S/c1-9-10(2)14-15-12(11(9)8-13)16-4-6-17(7-5-16)20(3,18)19/h4-7H2,1-3H3
InChIKeyXOXZWHBATAHVMV-UHFFFAOYSA-N
XLogP0.05
TPSA90.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-(4-methylsulfonylpiperazin-1-yl)pyridazine-4-carbonitrile?
The IUPAC name of 5,6-dimethyl-3-(4-methylsulfonylpiperazin-1-yl)pyridazine-4-carbonitrile (CID 36615863) is 5,6-dimethyl-3-(4-methylsulfonylpiperazin-1-yl)pyridazine-4-carbonitrile.
What is the SMILES notation for 5,6-dimethyl-3-(4-methylsulfonylpiperazin-1-yl)pyridazine-4-carbonitrile?
The canonical SMILES for 5,6-dimethyl-3-(4-methylsulfonylpiperazin-1-yl)pyridazine-4-carbonitrile is Cc1nnc(N2CCN(S(C)(=O)=O)CC2)c(C#N)c1C.
What is the InChIKey of 5,6-dimethyl-3-(4-methylsulfonylpiperazin-1-yl)pyridazine-4-carbonitrile?
The InChIKey is XOXZWHBATAHVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-9-10(2)14-15-12(11(9)8-13)16-4-6-17(7-5-16)20(3,18)19/h4-7H2,1-3H3.
What are the key properties of 5,6-dimethyl-3-(4-methylsulfonylpiperazin-1-yl)pyridazine-4-carbonitrile?
5,6-dimethyl-3-(4-methylsulfonylpiperazin-1-yl)pyridazine-4-carbonitrile has a molecular weight of 295.37 g/mol, XLogP of 0.05, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-(4-methylsulfonylpiperazin-1-yl)pyridazine-4-carbonitrile is sourced from PubChem (CID 36615863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).