4-((5-Amino-3-methyl-1-phenyl-1H-pyrazol-4-yl)azo)-2,5-dichlorobenzenesulphonic acid

C16H13Cl2N5O3SCAS 12239-15-5426.27 g/mol

Open in Covalent MOL file
NNNH2NNClSOOOHCl
Aryl halideAzoPrimary amineSulfonic acid

Properties

Molecular formula
C16H13Cl2N5O3S
Molar mass
426.27 g/mol
Exact mass
425.0116 Da
logP
4.73Crippen estimate
Polar surface area
122.9 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
4

Hazards

Warning
Irritant (GHS07)

Aggregated from 126 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, P501

Identifiers

CAS number
12239-15-5
SMILES
Cc1nn(-c2ccccc2)c(N)c1N=Nc1cc(Cl)c(S(=O)(=O)O)cc1Cl
InChIKey
QHVBDWZOQBMLLW-UHFFFAOYSA-N
InChI
InChI=1S/C16H13Cl2N5O3S/c1-9-15(16(19)23(22-9)10-5-3-2-4-6-10)21-20-13-7-12(18)14(8-11(13)17)27(24,25)26/h2-8H,19H2,1H3,(H,24,25,26)
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 11.50 (br s, 1H), 8.25 (s, 1H), 8.16 (s, 1H), 7.41 (m, J = 7.7, 1.6 Hz, 2H), 7.41 (m, J = 7.7 Hz, 2H), 7.31 (m, J = 7.7, 1.6 Hz, 1H), 3.60 (br s, 2H), 2.55 (s, 3H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 158.8, 144.3, 143.1, 141.7, 140.7, 131.9, 129.5, 128.7, 127.9, 125.6, 124.7, 120.5, 116.5, 23.2.
[M + H]+
[M + H]+ Calcd for C16H14Cl2N5O3S 426.0189
[M + Na]+
[M + Na]+ Calcd for C16H13Cl2N5NaO3S 448.0008
[M − H]−
[M − H]− Calcd for C16H12Cl2N5O3S 424.0043
Elemental analysis
Anal. Calcd for C16H13Cl2N5O3S: C, 45.08; H, 3.07; N, 16.43; S, 7.52.

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Names and synonyms

38 names · show all
  • 4-[2-(5-Amino-3-methyl-1-phenyl-1H-pyrazol-4-yl)diazenyl]-2,5-dichlorobenzenesulfonic acid
  • Benzenesulfonic acid, 4-[2-(5-amino-3-methyl-1-phenyl-1H-pyrazol-4-yl)diazenyl]-2,5-dichloro-
  • C.I. Acid yellow 49
  • Benzenesulfonic acid, 4-[(5-amino-3-methyl-1-phenyl-1H-pyrazol-4-yl)azo]-2,5-dichloro-
  • Telon yellow FGL
  • Kayanol yellow NFG
  • Telon light yellow FG
  • Atanyl yellow 4NGL
  • Nylanthrene brilliant yellow 4NGL
  • Supracen yellow GR
  • Supracen yellow GR 200
  • C.I. 18640
  • Everacid yellow NFG
  • Hispacid yellow GRL
  • Fabracid yellow S 9G
  • Nylosan yellow E 4G
  • Covanyl yellow FG
  • Daedo acid yellow FGL
  • Ambinyl yellow L 4G
  • Rifa acid fast yellow E-FGL
  • Egacid yellow GR
  • Vilmacid fast yellow E 4GK
  • Acid yellow GR
  • Triacid fast yellow 4GL
  • Apollo nylon fast yellow FGL
  • Eurocen yellow GR
  • Acid fast yellow NFG
  • Multacid yellow GR
  • Concorde acid yellow NFG
  • Derma fur yellow 3G200
  • Hispalon yellow B-GRL
  • Kenamide yellow KFGL
  • Everacid yellow 4NGL
  • Best acid yellow NFG
  • Acid yellow 49
  • Weak acid yellow GR
  • Telon yellow FG
  • Nylosan yellow E 4G200

Work with 4-((5-Amino-3-methyl-1-phenyl-1H-pyrazol-4-yl)azo)-2,5-dichlorobenzenesulphonic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Amino-2,5-dichlorobenzenesulfonic acid88-50-638 % similar C Amine88-53-938 % similar 2,4,5-Trichlorobenzenesulfonic acid6378-25-236 % similar 2-Amino-4-chloro-5-methylbenzenesulfonic acid88-51-735 % similar 5-Amino-2-chlorobenzenesulfonic acid88-43-735 % similar 2-Amino-4,5-dichlorobenzenesulfonic acid6331-96-034 % similar 5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carboxaldehyde947-95-532 % similar 5-Chloro-3-methyl-1-phenyl-1H-pyrazole1131-17-532 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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