Methyl 3,5-diethoxy-4-(1-methyl-1H-pyrazol-4-yl)benzoate

HCID 57930985

Notes Reactions

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Basic information

Standard SMILES: CCOc1cc(C(=O)OC)cc(OCC)c1-c1cnn(C)c1
InChIKey: BBXOQCBOHCXPHW-UHFFFAOYSA-N
Molecular formula: C16H20N2O4
Average molar mass: 304.34 g/mol

Names & identifiers

Preferred name: Methyl 3,5-diethoxy-4-(1-methyl-1H-pyrazol-4-yl)benzoate
IUPAC: methyl 3,5-diethoxy-4-(1-methylpyrazol-4-yl)benzoate

Names & synonyms

SCHEMBL731379BBXOQCBOHCXPHW-UHFFFAOYSA-NMethyl 3,5-diethoxy-4-(1-methyl-1H-pyrazol-4-yl)benzoate3,5-Diethoxy-4-(1-methyl-1H-pyrazol-4-yl)-benzoic acid methyl ester

Database identifiers

PubChem CID: 57930985

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 62.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 7
Heavy atoms: 22
Formal charge: 0
Complexity: 350

Related reactions

4 records

New reaction record

HRID 312114As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 666778As productTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 1096980As productuspto-grants-2012_03

HRID 1096981As reactantuspto-grants-2012_03

Compound notes

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