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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Related Compounds

1-(4-carboxyphenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxylic acid
CID 22112759
ethyl 5-cyano-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxylate
CID 709551
1-(4-bromophenyl)-4-methyl-6-oxopyridazine-3,5-dicarbonitrile
CID 593406
6-oxo-1-phenyl-4-[(E)-2-phenylethenyl]pyridazine-3,5-dicarbonitrile
CID 14381173
ethyl 5-cyano-4-methyl-1-[4-(methylamino)phenyl]-6-oxopyridazine-3-carboxylate
CID 71238561
6-(4-chlorophenyl)sulfonyl-2-(2-methoxyphenyl)-5-methyl-3-oxopyridazine-4-carbonitrile
CID 22909193
4-methyl-6-oxo-1-phenylpyrimidine-5-carbonitrile
CID 13306025
4-[(Z)-2-(2-chlorophenyl)ethenyl]-5-cyano-6-oxo-1-phenylpyridazine-3-carboxylic acid
CID 126202121
N-[(E)-anthracen-9-ylmethylideneamino]-5-cyano-1-(4-ethylphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 126068764
5-cyano-4-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]-6-oxo-1-phenylpyridazine-3-carboxamide
CID 126077875
ethyl 4-amino-5-cyano-1-phenylpyrazole-3-carboxylate
CID 893054
N-(5-cyano-4-methyl-2-phenylpyrazol-3-yl)-2-propan-2-ylsulfonylacetamide
CID 126833222

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).