Basic information
- CAS
64137-49-1- Standard SMILES
CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C/C=C/C=C/c1c(C)[nH]n(-c2ccc(C(=O)O)cc2)c1=O- InChIKey
NBEUSCGCFAKPOW-QBQJADJMSA-N- Molecular formula
- C27H22N4O6
- Average molar mass
- 498.5 g/mol
- Monoisotopic mass
- 498.15393443
Overview
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Names & identifiers
- Preferred name
- 4-[4-[(1E,3E,5E)-5-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
- IUPAC
- 4-[4-[(1E,3E,5E)-5-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
- English name
- 4-[4-[5-[1-(4-carboxyphenyl)-1,5-dihydro-3-methyl-5-oxo-4H-pyrazole-4-ylidene]-1,3-pentadienyl]-5-hydroxy-3-methyl-1H-pyrazole-1-yl]benzoic acid
- Molecular formula
- C27H22N4O6
- Molecular weight
- 498.49
Names & synonyms
64137-49-14-(4-{5-[1-(4-Carboxyphenyl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]penta-2,4-dien-1-ylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid4-[4-[5-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid4-[4-[5-[1-(4-Carboxyphenyl)-5-hydroxy-3-methyl-1H-pyrazole-4-yl]-2,4-pentadiene-1-ylidene]-3-methyl-5-oxo-1H-pyrazole-1-yl]benzoic acid4-[4-[5-[1-(4-Carboxyphenyl)-5-hydroxy-3-methyl-1H-pyrazole-4-yl]-2,4-pentadienylidene]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazole-1-yl]benzoic acid4-[4-[5-[[1-(4-Carboxyphenyl)-1,5-dihydro-3-methyl-5-oxo-4H-pyrazol]-4-ylidene]-1,3-pentadienyl]-5-hydroxy-3-methyl-1H-pyrazol-1-yl]benzoic acid4-[4-[5-[1-(4-carboxyphenyl)-1,5-dihydro-3-methyl-5-oxo-4H-pyrazole-4-ylidene]-1,3-pentadienyl]-5-hydroxy-3-methyl-1H-pyrazole-1-yl]benzoic acidBenzoic acid, 4-[4-[5-[1-(4-carboxyphenyl)-1,5-dihydro-3-methyl-5-oxo-4H-pyrazol-4-ylidene]-1,3-pentadien-1-yl]-5-hydroxy-3-methyl-1H-pyrazol-1-yl]-
Database identifiers
- CAS
64137-49-1- PubChem CID
- 5743563
- DTXSID
DTXSID70886671- EC Number
- 264-702-0
- Nikkaji
- J310.064B
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 140 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 1,120
Physicochemical properties
- EPA Substance Registry System
- 4 · Benzoic acid, 4-[4-[5-[1-(4-carboxyphenyl)-1,5-dihydro-3-methyl-5-oxo-4H-pyrazol-4-ylidene]-1,3-pentadien-1-yl]-5-hydroxy-3-methyl-1H-pyrazol-1-yl]- (64137-49-1)
- 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.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Suppliers2 total
Alfa Chemistry+1-5166625404 · [email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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