1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, 3-ethyl ester
Basic information
- CAS
6402-06-8- Standard SMILES
CCOC(=O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1- InChIKey
ODFCMJFINVPRFA-UHFFFAOYSA-N- Molecular formula
- C12H12N2O6S
- Average molar mass
- 312.3 g/mol
- Monoisotopic mass
- 312.04160728
Names & identifiers
- Preferred name
- 1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, 3-ethyl ester
- IUPAC
- 4-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid
- English name
- 4-(3-(ethoxycarbonyl)-5-oxo-4,5-dihydropyrazol-1-yl)benzenesulfonic acid
- Molecular formula
- C12H12N2O6S
- Molecular weight
- 312.3
Names & synonyms
1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, 3-ethyl esterDTXSID20643113-Ethyl 4,5-dihydro-5-oxo-1-(4-sulphophenyl)-1H-pyrazole-3-carboxylateRefChem:439004DTXCID80441776402-06-8Ethyl pyrazolone T4-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid4-[3-(ethoxycarbonyl)-5-oxo-4,5-dihydro-1h-pyrazol-1-yl]benzenesulfonic acid4-(3-(Ethoxycarbonyl)-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acidMFCD004186384-[3-(ethoxycarbonyl)-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzene-1-sulfonic acid
Show more names
3-Carbethoxy-1-(4-sulfophenyl)-2-pyrazolin-5-one1-(4-Sulfophenyl)-3-ethoxycarbonyl-5(4H)-pyrazolone4-(3-carbethoxy-5-keto-4H-pyrazol-1-yl)benzenesulfonic acid3-ethyl 4,5-dihydro-5-oxo-1-(4-sulphophenyl)-1H-pyrazole-3-c...4,5-Dihydro-5-oxo-1-(4-sulfophenyl)-1H-pyrazole-3-carboxylic acid 3-ethyl ester
3-Ethyl 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-1H-pyrazole-3-carboxylateCarbethoxy pyrazole acidUNII-01I9ZBY9IRSCHEMBL8386526ODFCMJFINVPRFA-UHFFFAOYSA-NALBB-020666EINECS 229-016-84-(3-(ethoxycarbonyl)-5-oxo-4,5-dihydropyrazol-1-yl)benzenesulfonic acid
Database identifiers
- CAS
6402-06-8- PubChem CID
- 80814
- DTXSID
DTXSID2064311- EC Number
- 229-016-8
- Nikkaji
- J37.789I
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 122 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 557
Physicochemical properties
- Density
- 1.54 · 1.54±0.1 g/cm3(Predicted)
- pka
- -0.49 · -0.49±0.50(Predicted)
- FDA UNII
- 1 I9ZBY9IR · 01I9ZBY9IR
- EPA Substance Registry System
- 1 H-Pyrazole-3-carboxylic · 1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, 3-ethyl ester (6402-06-8)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS ClassificationNot Classified
Hazard information
Hazard Classes and CategoriesNot Classified
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, 3-ethyl ester: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…