3-(1-Ethyl-1H-pyrazol-4-yl)-isoxazole-5-carboxylic acid
Basic information
- CAS
957487-34-2- Standard SMILES
CCn1cc(-c2cc(C(=O)O)on2)cn1- InChIKey
QPEZKZWHJPOPDX-UHFFFAOYSA-N- Molecular formula
- C9H9N3O3
- Average molar mass
- 207.19 g/mol
- Monoisotopic mass
- 207.06439116
Names & identifiers
- Preferred name
- 3-(1-Ethyl-1H-pyrazol-4-yl)-isoxazole-5-carboxylic acid
- IUPAC
- 3-(1-ethylpyrazol-4-yl)-1,2-oxazole-5-carboxylic acid
- English name
- 3-(1-Ethyl-1H-pyrazol-4-yl)-isoxazole-5-carboxylic acid
- Molecular formula
- C9H9N3O3
- Molecular weight
- 207.19
Names & synonyms
3-(1-Ethyl-1H-pyrazol-4-yl)-isoxazole-5-carboxylic acid957487-34-23-(1-ethylpyrazol-4-yl)-1,2-oxazole-5-carboxylic acid3-(1-Ethyl-1H-pyrazol-4-yl)isoxazole-5-carboxylic acid3-(1-ethyl-1H-pyrazol-4-yl)-1,2-oxazole-5-carboxylic acidDTXSID501208030HMS1699C06SBB009567AKOS000310429ST50291430EN300-18705583-(1-ethylpyrazol-4-yl)isoxazole-5-carboxylic acid
Show more names
AKOS B021237ART-CHEM-BB B021237TIMTEC-BB SBB009567ASINEX-REAG BAS 114030625-Isoxazolecarboxylic acid, 3-(1-ethyl-1H-pyrazol-4-yl)-
3-(1-Ethyl-1H-pyrazol-4-yl)-5-isoxazolecarboxylic acid3-(1-Ethyl-1H-pyrazol-4-yl)isoxazole-5-carboxylicacid
Database identifiers
- CAS
957487-34-2- PubChem CID
- 6484397
- DTXSID
DTXSID501208030
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 81.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 249
Physicochemical properties
- Boiling point
- 485.1 · 485.1±40.0 °C(Predicted)
- Density
- 1.47 · 1.47±0.1 g/cm3(Predicted)
- pka
- 2.15 · 2.15±0.10(Predicted)
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_code
- Xi
- hazard_class
- IRRITANT
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Compound notes
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