5-(7-Methoxy-2,2-dimethyl-2,3-dihydro-1-benzofuran-4-yl)-4,4-dimethyl-2-piperidin-4-yl-2,4-dihydro-3H-pyrazol-3-one

HCID 66616591

Notes Reactions

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Basic information

Standard SMILES: COc1ccc(C2=NN(C3CCNCC3)C(=O)C2(C)C)c2c1OC(C)(C)C2
InChIKey: WQAZWXHGLXUGNN-UHFFFAOYSA-N
Molecular formula: C21H29N3O3
Average molar mass: 371.5 g/mol

Names & identifiers

Preferred name: 5-(7-Methoxy-2,2-dimethyl-2,3-dihydro-1-benzofuran-4-yl)-4,4-dimethyl-2-piperidin-4-yl-2,4-dihydro-3H-pyrazol-3-one
IUPAC: 5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethyl-2-piperidin-4-ylpyrazol-3-one

Names & synonyms

SCHEMBL2325539WQAZWXHGLXUGNN-UHFFFAOYSA-N5-(7-Methoxy-2,2-dimethyl-2,3-dihydro-1-benzofuran-4-yl)-4,4-dimethyl-2-piperidin-4-yl-2,4-dihydro-3H-pyrazol-3-one

Database identifiers

PubChem CID: 66616591

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 63.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 27
Formal charge: 0
Complexity: 624

Related reactions

14 records

New reaction record

HRID 116354As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 185821As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 191508As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 298984As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 308804As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 524297As productuspto-grants-2016_05

HRID 665351As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 670577As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

Compound notes

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