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131073-50-2 | 1H-Pyrazole-4-carboxylic acid, 1-methyl-5-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)-
CAS No: 131073-50-2 Catalog No: AG000VI5 MDL No:
Product Description
Catalog Number:
AG000VI5
Chemical Name:
1H-Pyrazole-4-carboxylic acid, 1-methyl-5-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)-
CAS Number:
131073-50-2
Molecular Formula:
C12H9N5O3
Molecular Weight:
271.2316
IUPAC Name:
1-methyl-5-(4-oxo-1,2,3-benzotriazin-3-yl)pyrazole-4-carboxylic acid
InChI:
InChI=1S/C12H9N5O3/c1-16-10(8(6-13-16)12(19)20)17-11(18)7-4-2-3-5-9(7)14-15-17/h2-6H,1H3,(H,19,20)
InChI Key:
JPQIMBCJRPLOFL-UHFFFAOYSA-N
SMILES:
Cn1ncc(c1n1nnc2c(c1=O)cccc2)C(=O)O
Properties
Complexity:
454
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
271.071g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
271.236g/mol
Monoisotopic Mass:
271.071g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
100A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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