Methyl 4-benzyloxy-3-carboxy-1H-pyrazole-5-carboxylate

HCID 57528495

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: COC(=O)c1[nH]nc(C(=O)O)c1OCc1ccccc1
InChIKey: RYTLNNQVNSTELQ-UHFFFAOYSA-N
Molecular formula: C13H12N2O5
Average molar mass: 276.24 g/mol

Names & identifiers

Preferred name: Methyl 4-benzyloxy-3-carboxy-1H-pyrazole-5-carboxylate
IUPAC: 5-methoxycarbonyl-4-phenylmethoxy-1H-pyrazole-3-carboxylic acid

Names & synonyms

SCHEMBL4205180SCHEMBL13947735RYTLNNQVNSTELQ-UHFFFAOYSA-NMethyl 4-benzyloxy-3-carboxy-1H-pyrazole-5-carboxylate

Database identifiers

PubChem CID: 57528495

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 102 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 6
Heavy atoms: 20
Formal charge: 0
Complexity: 357

Related reactions

10 records

New reaction record

HRID 118307As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 185570As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 821035As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 1453871As productuspto-grants-2009_01

HRID 1453872As reactantuspto-grants-2009_01

HRID 1453882As reactantuspto-grants-2009_01

HRID 1453887As reactantuspto-grants-2009_01

HRID 1453888As reactantuspto-grants-2009_01

Compound notes

Loading…