2-{1-[(4-tert-Butylphenyl)sulfonyl]piperidin-4-yl}-5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2,4-dihydro-3H-pyrazol-3-one

HCID 46202062

Basic information

Standard SMILES
COc1ccc(C2=NN(C3CCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)CC3)C(=O)C2(C)C)cc1OC
InChIKey
JVPMQAQMIRUYCN-UHFFFAOYSA-N
Molecular formula
C28H37N3O5S
Average molar mass
527.7 g/mol
Monoisotopic mass
527.24539246

Names & identifiers

Preferred name
2-{1-[(4-tert-Butylphenyl)sulfonyl]piperidin-4-yl}-5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2,4-dihydro-3H-pyrazol-3-one
IUPAC
2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethylpyrazol-3-one

Names & synonyms

SCHEMBL2325525JVPMQAQMIRUYCN-UHFFFAOYSA-N2-{1-[(4-tert-Butylphenyl)sulfonyl]piperidin-4-yl}-5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2,4-dihydro-3H-pyrazol-3-one

Database identifiers

PubChem CID
46202062

Properties

Computed structural properties

XLogP
5.3
Topological polar surface area
96.9 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
7
Rotatable bonds
7
Heavy atoms
37

Related reactions

3 records

Linked notes

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