IUPAC name
1,1-dimethylethyl N-[6-[[[(Z)-[(1-methyl-1H-tetrazol-5-yl)phenylmethylene]amino]oxy]methyl]-2-pyridinyl]carbamate
SMILES
CC(C)(C)OC(=Nc1cccc(CO/N=C(/c2ccccc2)\c2nnnn2C)n1)O
Compound class
Fungicide
Therapeutic area
Fungicide
Common name
picarbutrazox
IUPAC name
1,1-dimethylethyl N-[6-[[[(Z)-[(1-methyl-1H-tetrazol-5-yl)phenylmethylene]amino]oxy]methyl]-2-pyridinyl]carbamate
SMILES
CC(C)(C)OC(=Nc1cccc(CO/N=C(/c2ccccc2)\c2nnnn2C)n1)O
INCHI
InChI=1S/C20H23N7O3/c1-20(2,3)30-19(28)22-16-12-8-11-15(21-16)13-29-24-17(14-9-6-5-7-10-14)18-23-25-26-27(18)4/h5-12H,13H2,1-4H3,(H,21,22,28)/b24-17-
FORMULA
C20H23N7O3
Common name
picarbutrazox
IUPAC name
1,1-dimethylethyl N-[6-[[[(Z)-[(1-methyl-1H-tetrazol-5-yl)phenylmethylene]amino]oxy]methyl]-2-pyridinyl]carbamate
Molecular weight
409.442
clogP
2.341
clogS
-4.125
HBond Acceptor
9
HBond Donor
1
Total Polar Surface Area
119.9
Number of Rings
3
Rotatable Bond
8
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00012 | isobutane |
|
C(C)(C)C | 0.0611 |
| FDBF00361 | 2-methylpyridine |
|
n1c(cccc1)C | 0.0058 |
| FDBF00467 | 1-methyltetrazole |
|
Cn1nnnc1 | 0.0038 |
| FDBF02839 | tert-butyl carbamate |
|
O(C(=O)N)C(C)(C)C | 0.0010 |
| FDBF05018 | N-methoxymethanimine |
|
CON=C | 0.0017 |
| FDBF07422 | (NE)-N-benzylidenehydroxylamine |
|
O/N=C/c1ccccc1 | 0.0003 |
| FDBF07423 | tert-butyl N-pyridin-2-ylcarbamate |
|
c1(ncccc1)NC(=O)OC(C)(C)C | 0.0003 |
| FDBF07425 | N-(pyridin-2-ylmethoxy)methanimine |
|
O(N=C)Cc1ncccc1 | 0.0003 |
| FDBF07426 | tert-butyl N-(6-methylpyridin-2-yl)carbamate |
|
c1(nc(ccc1)C)NC(=O)OC(C)(C)C | 0.0003 |
13 ,
2
