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131073-51-3 | 1H-Pyrazole-4-carboxylic acid, 5-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)-1-phenyl-
CAS No: 131073-51-3 Catalog No: AG000VI4 MDL No:
Product Description
Catalog Number:
AG000VI4
Chemical Name:
1H-Pyrazole-4-carboxylic acid, 5-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)-1-phenyl-
CAS Number:
131073-51-3
Molecular Formula:
C17H11N5O3
Molecular Weight:
333.3009
IUPAC Name:
5-(4-oxo-1,2,3-benzotriazin-3-yl)-1-phenylpyrazole-4-carboxylic acid
InChI:
InChI=1S/C17H11N5O3/c23-16-12-8-4-5-9-14(12)19-20-22(16)15-13(17(24)25)10-18-21(15)11-6-2-1-3-7-11/h1-10H,(H,24,25)
InChI Key:
BKVXXBLDDKDRIT-UHFFFAOYSA-N
SMILES:
OC(=O)c1cnn(c1n1nnc2c(c1=O)cccc2)c1ccccc1
Properties
Complexity:
563
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
333.086g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
333.307g/mol
Monoisotopic Mass:
333.086g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
100A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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