6-ethylsulfonyl-5-methyl-3-oxo-2-phenylpyridazine-4-carbonitrile

C14H13N3O3S — CID 22112754

IUPAC6-ethylsulfonyl-5-methyl-3-oxo-2-phenylpyridazine-4-carbonitrile
SMILESCCS(=O)(=O)c1nn(-c2ccccc2)c(=O)c(C#N)c1C
InChIInChI=1S/C14H13N3O3S/c1-3-21(19,20)13-10(2)12(9-15)14(18)17(16-13)11-7-5-4-6-8-11/h4-8H,3H2,1-2H3
InChIKeyJRUVCRAKGNZRRV-UHFFFAOYSA-N
MW303.34 g/mol
LogP1.21
Rot. Bonds3

About 6-ethylsulfonyl-5-methyl-3-oxo-2-phenylpyridazine-4-carbonitrile

6-ethylsulfonyl-5-methyl-3-oxo-2-phenylpyridazine-4-carbonitrile (PubChem CID 22112754) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 6-ethylsulfonyl-5-methyl-3-oxo-2-phenylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name6-ethylsulfonyl-5-methyl-3-oxo-2-phenylpyridazine-4-carbonitrile
PubChem CID22112754
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name6-ethylsulfonyl-5-methyl-3-oxo-2-phenylpyridazine-4-carbonitrile
SMILESCCS(=O)(=O)c1nn(-c2ccccc2)c(=O)c(C#N)c1C
InChIInChI=1S/C14H13N3O3S/c1-3-21(19,20)13-10(2)12(9-15)14(18)17(16-13)11-7-5-4-6-8-11/h4-8H,3H2,1-2H3
InChIKeyJRUVCRAKGNZRRV-UHFFFAOYSA-N
XLogP1.21
TPSA92.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfonyl-5-methyl-3-oxo-2-phenylpyridazine-4-carbonitrile?
The IUPAC name of 6-ethylsulfonyl-5-methyl-3-oxo-2-phenylpyridazine-4-carbonitrile (CID 22112754) is 6-ethylsulfonyl-5-methyl-3-oxo-2-phenylpyridazine-4-carbonitrile.
What is the SMILES notation for 6-ethylsulfonyl-5-methyl-3-oxo-2-phenylpyridazine-4-carbonitrile?
The canonical SMILES for 6-ethylsulfonyl-5-methyl-3-oxo-2-phenylpyridazine-4-carbonitrile is CCS(=O)(=O)c1nn(-c2ccccc2)c(=O)c(C#N)c1C.
What is the InChIKey of 6-ethylsulfonyl-5-methyl-3-oxo-2-phenylpyridazine-4-carbonitrile?
The InChIKey is JRUVCRAKGNZRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-3-21(19,20)13-10(2)12(9-15)14(18)17(16-13)11-7-5-4-6-8-11/h4-8H,3H2,1-2H3.
What are the key properties of 6-ethylsulfonyl-5-methyl-3-oxo-2-phenylpyridazine-4-carbonitrile?
6-ethylsulfonyl-5-methyl-3-oxo-2-phenylpyridazine-4-carbonitrile has a molecular weight of 303.34 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfonyl-5-methyl-3-oxo-2-phenylpyridazine-4-carbonitrile is sourced from PubChem (CID 22112754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).