2- (2- Bromo- 4- oxopyrazolo[1, 5- a] pyrido[3, 2- e] pyrazin- 5(4H) - yl) - 5- cyano- N, 3- dimethyl-benzamide - CAS 2411514-09-3
Catalog: |
BB073394 |
Product Name: |
2- (2- Bromo- 4- oxopyrazolo[1, 5- a] pyrido[3, 2- e] pyrazin- 5(4H) - yl) - 5- cyano- N, 3- dimethyl-benzamide |
CAS: |
2411514-09-3 |
Synonyms: |
Cyantraniliprole metabolite IN-RNU71; 2-(2-Bromo-4-oxopyrazolo[1,5-a]pyrido[3,2-e]pyrazin-5(4H)-yl)-5-cyano-N,3-dimethylbenzamide |
IUPAC Name: | 2-(4-bromo-7-oxo-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-5-cyano-N,3-dimethylbenzamide |
Molecular Weight: | 437.25 |
Molecular Formula: | C19H13BrN6O2 |
Canonical SMILES: | CC1=CC(=CC(=C1N2C3=C(N=CC=C3)N4C(=CC(=N4)Br)C2=O)C(=O)NC)C#N |
InChI: | InChI=1S/C19H13BrN6O2/c1-10-6-11(9-21)7-12(18(27)22-2)16(10)25-13-4-3-5-23-17(13)26-14(19(25)28)8-15(20)24-26/h3-8H,1-2H3,(H,22,27) |
InChI Key: | CHSVABOFLXYXEN-UHFFFAOYSA-N |
Complexity: | 695 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 436.02834 |
Formal Charge: | 0 |
Heavy Atom Count: | 28 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 436.02834 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 104Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.5 |
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