2-benzyl-6-methyl-4-methylsulfonyl-5-phenylpyridazin-3-one

C19H18N2O3S — CID 118977463

IUPAC2-benzyl-6-methyl-4-methylsulfonyl-5-phenylpyridazin-3-one
SMILESCc1nn(Cc2ccccc2)c(=O)c(S(C)(=O)=O)c1-c1ccccc1
InChIInChI=1S/C19H18N2O3S/c1-14-17(16-11-7-4-8-12-16)18(25(2,23)24)19(22)21(20-14)13-15-9-5-3-6-10-15/h3-12H,13H2,1-2H3
InChIKeyMFNNSVMIGKQDIO-UHFFFAOYSA-N
MW354.43 g/mol
LogP2.67
Rot. Bonds4

About 2-benzyl-6-methyl-4-methylsulfonyl-5-phenylpyridazin-3-one

2-benzyl-6-methyl-4-methylsulfonyl-5-phenylpyridazin-3-one (PubChem CID 118977463) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is 2-benzyl-6-methyl-4-methylsulfonyl-5-phenylpyridazin-3-one.

Molecular Properties

Compound Name2-benzyl-6-methyl-4-methylsulfonyl-5-phenylpyridazin-3-one
PubChem CID118977463
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name2-benzyl-6-methyl-4-methylsulfonyl-5-phenylpyridazin-3-one
SMILESCc1nn(Cc2ccccc2)c(=O)c(S(C)(=O)=O)c1-c1ccccc1
InChIInChI=1S/C19H18N2O3S/c1-14-17(16-11-7-4-8-12-16)18(25(2,23)24)19(22)21(20-14)13-15-9-5-3-6-10-15/h3-12H,13H2,1-2H3
InChIKeyMFNNSVMIGKQDIO-UHFFFAOYSA-N
XLogP2.67
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-4-(4-methoxyphenyl)-3-methylpyrazol-5-amine
CID 970025
[1-[(4-chlorophenyl)methyl]-3-methyl-4-phenylpyrazol-5-yl] 4-chlorobenzoate
CID 22769263
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]indene-1,3-dione
CID 8855141
1-benzyl-4-cyano-3-methylpyrazole-5-sulfonyl chloride
CID 116647153
2-benzyl-6-methoxy-4-methylpyridazin-3-one
CID 91168973
6-benzyl-4-methyl-1-phenylpyrazolo[4,5-d]pyridazin-7-one
CID 16846168
1-benzyl-3,5-dimethyl-4-(3-nitrophenyl)pyrazole
CID 1322728
1-benzyl-5-methyl-1,2,4-triazin-6-one
CID 15722032
1-benzyl-4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole
CID 19355927
2-benzyl-4-methyl-6-phenyl-1,2,4-triazine-3,5-dione
CID 171781819
6-benzyl-3-methyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one
CID 14873184
1-benzyl-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3,5-dimethylpyrazole
CID 13433139

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-methyl-4-methylsulfonyl-5-phenylpyridazin-3-one?
The IUPAC name of 2-benzyl-6-methyl-4-methylsulfonyl-5-phenylpyridazin-3-one (CID 118977463) is 2-benzyl-6-methyl-4-methylsulfonyl-5-phenylpyridazin-3-one.
What is the SMILES notation for 2-benzyl-6-methyl-4-methylsulfonyl-5-phenylpyridazin-3-one?
The canonical SMILES for 2-benzyl-6-methyl-4-methylsulfonyl-5-phenylpyridazin-3-one is Cc1nn(Cc2ccccc2)c(=O)c(S(C)(=O)=O)c1-c1ccccc1.
What is the InChIKey of 2-benzyl-6-methyl-4-methylsulfonyl-5-phenylpyridazin-3-one?
The InChIKey is MFNNSVMIGKQDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-14-17(16-11-7-4-8-12-16)18(25(2,23)24)19(22)21(20-14)13-15-9-5-3-6-10-15/h3-12H,13H2,1-2H3.
What are the key properties of 2-benzyl-6-methyl-4-methylsulfonyl-5-phenylpyridazin-3-one?
2-benzyl-6-methyl-4-methylsulfonyl-5-phenylpyridazin-3-one has a molecular weight of 354.43 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-methyl-4-methylsulfonyl-5-phenylpyridazin-3-one is sourced from PubChem (CID 118977463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).