Basic information
- CAS
105041-27-8- Standard SMILES
COC(=O)Cc1cc(=O)n(-c2ccccc2)[nH]1- InChIKey
JZDMZJKOTLJYSI-UHFFFAOYSA-N- Molecular formula
- C12H12N2O3
- Average molar mass
- 232.23 g/mol
- Monoisotopic mass
- 232.08479225
Overview
2-(3-oxo-2-phenyl-1H-pyrazol-5-yl)acetic acid methyl ester is a member of pyrazoles and a ring assembly.
Names & identifiers
- Preferred name
- methyl (5-hydroxy-1-phenyl-1H-pyrazol-3-yl)acetate
- IUPAC
- methyl 2-(3-oxo-2-phenyl-1H-pyrazol-5-yl)acetate
- English name
- Methyl (5-oxo-1-phenyl-2,5-dihydro-1H-pyrazol-3-yl)acetate
- Molecular formula
- C12H12N2O3
- Molecular weight
- 232.24
Names & synonyms
105041-27-8methyl (5-hydroxy-1-phenyl-1H-pyrazol-3-yl)acetateDTXSID00351963RefChem:353096DTXCID60303029methyl (5-oxo-1-phenyl-2,5-dihydro-1H-pyrazol-3-yl)acetatemethyl 2-(3-oxo-2-phenyl-1H-pyrazol-5-yl)acetateMethyl 2-(5-oxo-1-phenyl-2,5-dihydro-1H-pyrazol-3-yl)acetateMFCD03488906methyl 2-(5-hydroxy-1-phenyl-1H-pyrazol-3-yl)acetateMLS000062399523992-03-2
Show more names
1H-Pyrazole-3-acetic acid, 2,5-dihydro-5-oxo-1-phenyl-, methyl ester(5-oxo-1-phenyl-2,5-dihydro-1H-pyrazol-3-yl)-acetic acid methyl ester
SMR0000730872-(3-oxo-2-phenyl-1H-pyrazol-5-yl)acetic acid methyl esterCBKinase1_002531CBKinase1_014931cid_715399CHEMBL3145102SCHEMBL11371857SCHEMBL28782961
Database identifiers
- CAS
105041-27-8- PubChem CID
- 715399
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 58.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 346
Physicochemical properties
- Melting point
- 142 · 142-143 °C
- Boiling point
- 352.1 · 352.1±44.0 °C(Predicted)
- Density
- 1.253 · 1.253±0.06 g/cm3(Predicted)
- pka
- -1.13 · -1.13±0.40(Predicted)
Chemistry & industry
Suppliers1 total
Alchem Pharmtech,Inc.8485655694 · [email protected]
Additional notes
DefinitionChEBI: 2-(3-oxo-2-phenyl-1H-pyrazol-5-yl)acetic acid methyl ester is a ring assembly and a member of pyrazoles.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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