5-methyl-2-(6-methyl-5-methylsulfonyl-2-pyridinyl)-4-(4-methylphenyl)-1H-pyrazol-3-one

C18H19N3O3S — CID 156860068

IUPAC5-methyl-2-(6-methyl-5-methylsulfonyl-2-pyridinyl)-4-(4-methylphenyl)-1H-pyrazol-3-one
SMILESCc1ccc(-c2c(C)[nH]n(-c3ccc(S(C)(=O)=O)c(C)n3)c2=O)cc1
InChIInChI=1S/C18H19N3O3S/c1-11-5-7-14(8-6-11)17-13(3)20-21(18(17)22)16-10-9-15(12(2)19-16)25(4,23)24/h5-10,20H,1-4H3
InChIKeyWHMNHKQVNMYHNE-UHFFFAOYSA-N
MW357.44 g/mol
LogP2.56
Rot. Bonds3

About 5-methyl-2-(6-methyl-5-methylsulfonyl-2-pyridinyl)-4-(4-methylphenyl)-1H-pyrazol-3-one

5-methyl-2-(6-methyl-5-methylsulfonyl-2-pyridinyl)-4-(4-methylphenyl)-1H-pyrazol-3-one (PubChem CID 156860068) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 5-methyl-2-(6-methyl-5-methylsulfonyl-2-pyridinyl)-4-(4-methylphenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-(6-methyl-5-methylsulfonyl-2-pyridinyl)-4-(4-methylphenyl)-1H-pyrazol-3-one
PubChem CID156860068
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name5-methyl-2-(6-methyl-5-methylsulfonyl-2-pyridinyl)-4-(4-methylphenyl)-1H-pyrazol-3-one
SMILESCc1ccc(-c2c(C)[nH]n(-c3ccc(S(C)(=O)=O)c(C)n3)c2=O)cc1
InChIInChI=1S/C18H19N3O3S/c1-11-5-7-14(8-6-11)17-13(3)20-21(18(17)22)16-10-9-15(12(2)19-16)25(4,23)24/h5-10,20H,1-4H3
InChIKeyWHMNHKQVNMYHNE-UHFFFAOYSA-N
XLogP2.56
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(6-methyl-5-methylsulfonyl-2-pyridinyl)-4-(4-methylphenyl)-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-2-(6-methyl-5-methylsulfonyl-2-pyridinyl)-4-(4-methylphenyl)-1H-pyrazol-3-one (CID 156860068) is 5-methyl-2-(6-methyl-5-methylsulfonyl-2-pyridinyl)-4-(4-methylphenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-(6-methyl-5-methylsulfonyl-2-pyridinyl)-4-(4-methylphenyl)-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2-(6-methyl-5-methylsulfonyl-2-pyridinyl)-4-(4-methylphenyl)-1H-pyrazol-3-one is Cc1ccc(-c2c(C)[nH]n(-c3ccc(S(C)(=O)=O)c(C)n3)c2=O)cc1.
What is the InChIKey of 5-methyl-2-(6-methyl-5-methylsulfonyl-2-pyridinyl)-4-(4-methylphenyl)-1H-pyrazol-3-one?
The InChIKey is WHMNHKQVNMYHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-11-5-7-14(8-6-11)17-13(3)20-21(18(17)22)16-10-9-15(12(2)19-16)25(4,23)24/h5-10,20H,1-4H3.
What are the key properties of 5-methyl-2-(6-methyl-5-methylsulfonyl-2-pyridinyl)-4-(4-methylphenyl)-1H-pyrazol-3-one?
5-methyl-2-(6-methyl-5-methylsulfonyl-2-pyridinyl)-4-(4-methylphenyl)-1H-pyrazol-3-one has a molecular weight of 357.44 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(6-methyl-5-methylsulfonyl-2-pyridinyl)-4-(4-methylphenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 156860068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).