1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-1-(3-nitrophenyl)-5-oxo-

HCID 66633

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Basic information

CAS: 89-27-0
Standard SMILES: O=C(O)C1=NN(c2cccc([N+](=O)[O-])c2)C(=O)C1
InChIKey: KAUQEIRKYADRME-UHFFFAOYSA-N
Molecular formula: C10H7N3O5
Average molar mass: 249.18 g/mol
Monoisotopic mass: 249.03857033

Names & identifiers

Preferred name: 1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-1-(3-nitrophenyl)-5-oxo-
IUPAC: 1-(3-nitrophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid
English name: 4,5-dihydro-1-(3-nitrophenyl)-5-oxo-1H-pyrazole-3-carboxylic acid
Molecular formula: C10H7N3O5
Molecular weight: 249.18

Names & synonyms

89-27-01-(3-nitrophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-1-(3-nitrophenyl)-5-oxo-4W8CKH79CD4,5-Dihydro-1-(3-nitrophenyl)-5-oxo-1H-pyrazole-3-carboxylic acidNSC 9585NSC-9585EINECS 201-893-1DTXSID50589832-Pyrazoline-3-carboxylic acid, 1-(m-nitrophenyl)-5-oxo-RefChem:79928DTXCID3048651

Show more names

1-(3-nitrophenyl)-3-carboxy-5-pyrazolone5-keto-1-(3-nitrophenyl)-4H-pyrazole-3-carboxylic acid1-(3-Nitrophenyl)-5-oxo-2-pyrazoline-3-carboxylic acid

2-Pyrazoline-3-carboxylic acid, 1-(m-nitrophenyl)-5-oxo-(8CI)KAUQEIRKYADRME-UHFFFAOYSA-NNSC9585UNII-4W8CKH79CDSCHEMBL153045431-(3-Nitrophenyl)-5-oxo-4,5-dihydro-1H-pyrazole-3-carboxylic acidAKOS010648462NS00039316

Database identifiers

CAS: 89-27-0

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 116 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 2
Heavy atoms: 18
Formal charge: 0
Complexity: 428

Physicochemical properties

Boiling point: 467.3 · 467.3±47.0 °C(Predicted)
Density: 1.66 · 1.66±0.1 g/cm3(Predicted)
pka: -2.62 · -2.62±0.20(Predicted)
FDA UNII: 4 W8CKH79CD · 4W8CKH79CD
EPA Substance Registry System: 1 H-Pyrazole-3-carboxylic · 1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-1-(3-nitrophenyl)-5-oxo- (89-27-0)
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

Uses & manufacturing

General Manufacturing Information1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-1-(3-nitrophenyl)-5-oxo-: INACTIVE

Upstream & downstream products

Downstream products

disodium 1-(3-aminophenyl)-4,5-dihydro-4-[[4-[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]phenyl]azo]-5-oxo-1H-pyrazole-3-carboxylate disodium 1-(3-aminophenyl)-4-[[3-[[3-[[1-(3-aminophenyl)-3-carboxylato-4,5-dihydro-5-oxo-1H-pyrazol-4-yl]azo]benzoyl]amino]phenyl]azo]-4,5-dihydro-5-oxo-1H-pyrazole-3-carboxylate Direct Yellow 66 1H-Pyrazole-3-carboxylic acid, 4,4'-[carbonylbis[imino(2-sulfo-4,1-phenylene)iminocarbonyl-4,1-phenyleneazo]]bis[1-(3-aminophenyl)-4,5-dihydro-5-oxo-, tetrasodium salt

Suppliers1 total

Alfa Chemistry+1-5166625404 · [email protected]

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