[1-(4-Chloro-phenyl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]-acetic acid
Basic information
- CAS
1015844-49-1- Standard SMILES
Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1CC(=O)O- InChIKey
INHRDDJCARVXIJ-UHFFFAOYSA-N- Molecular formula
- C12H11ClN2O3
- Average molar mass
- 266.68 g/mol
- Monoisotopic mass
- 266.0458199
Names & identifiers
- Preferred name
- [1-(4-Chloro-phenyl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]-acetic acid
- IUPAC
- 2-[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid
- English name
- [1-(4-CHLORO-PHENYL)-5-HYDROXY-3-METHYL-1H-PYRAZOL-4-YL]-ACETIC ACID
- Molecular formula
- C12H11ClN2O3
- Molecular weight
- 266.68
Names & synonyms
1015844-49-1[1-(4-Chloro-phenyl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]-acetic acid2-(1-(4-Chlorophenyl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl)acetic acid2-[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acidDTXSID801174123AKOS000302297ST504013031-(4-Chlorophenyl)-5-hydroxy-3-methyl-1H-pyrazole-4-acetic acid2-[1-(4-chlorophenyl)-5-hydroxy-3-methylpyrazol-4-yl]acetic acid[1-(4-Chlorophenyl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]acetic acid2-(1-(4-Chlorophenyl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl)aceticacid1H-Pyrazole-4-acetic acid, 1-(4-chlorophenyl)-5-hydroxy-3-methyl-
Database identifiers
- CAS
1015844-49-1- PubChem CID
- 6501009
- DTXSID
DTXSID801174123
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 69.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 400
Physicochemical properties
- Boiling point
- 473.6 · 473.6±45.0 °C(Predicted)
- Density
- 1.44 · 1.44±0.1 g/cm3(Predicted)
- pka
- 3.99 · 3.99±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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