4-[4-(2-hydroxyethyl)-3-methyl-5-oxo-2,5-dihydro-1H-pyrazol-1-yl]benzenecarboxylic acid
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Basic information
- CAS
861210-30-2- Standard SMILES
Cc1[nH]n(-c2ccc(C(=O)O)cc2)c(=O)c1CCO- InChIKey
BCBQTDQZKWLDJB-UHFFFAOYSA-N- Molecular formula
- C13H14N2O4
- Average molar mass
- 262.26 g/mol
- Monoisotopic mass
- 262.09535693
Names & identifiers
- Preferred name
- 4-[4-(2-hydroxyethyl)-3-methyl-5-oxo-2,5-dihydro-1H-pyrazol-1-yl]benzenecarboxylic acid
- IUPAC
- 4-[4-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
- English name
- 4-[4-(2-HYDROXYETHYL)-3-METHYL-5-OXO-2,5-DIHYDRO-1H-PYRAZOL-1-YL]BENZENECARBOXYLIC ACID
- Molecular formula
- C13H14N2O4
- Molecular weight
- 262.26
Names & synonyms
861210-30-24-[4-(2-hydroxyethyl)-3-methyl-5-oxo-2,5-dihydro-1H-pyrazol-1-yl]benzenecarboxylic acid4-(4-(2-Hydroxyethyl)-3-methyl-5-oxo-2,5-dihydro-1H-pyrazol-1-yl)benzoic acid4-[4-(2-Hydroxyethyl)-3-methyl-5-oxo-2,5-dihydro-1H-pyrazol-1-yl]benzoic acid4-[4-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acidMFCD03848421MLS000736452CHEMBL3145120DTXSID201140287HMS2644O19SBB102543AKOS005069951
Show more names
Benzoic acid, 4-[2,5-dihydro-4-(2-hydroxyethyl)-3-methyl-5-oxo-1H-pyrazol-1-yl]-
SMR000338402CS-03308572W-0346SR-01000306834SR-01000306834-14-[4-(2-hydroxyethyl)-3-methyl-5-oxo-3-pyrazolinyl]benzoic acid4-(4-(2-Hydroxyethyl)-3-methyl-5-oxo-2,5-dihydro-1H-pyrazol-1-yl)benzoicacid4-[2,5-Dihydro-4-(2-hydroxyethyl)-3-methyl-5-oxo-1H-pyrazol-1-yl]benzoic acid
Database identifiers
- CAS
861210-30-2- PubChem CID
- 1472950
- DTXSID
DTXSID201140287- ChEMBL
CHEMBL3145120
Properties
Computed structural propertiesFilling in
- XLogP
- 1
- Topological polar surface area
- 89.9 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 411
Physicochemical properties
- Melting point
- 237 · 237-239
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
- HS Code
- 2933199090 · 2933199090
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
- hs_code
- 2933199090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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