Mrv0541 02241204322D          

 17 17  0  0  0  0            999 V2000
    1.2790   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145   -2.2438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4350   -2.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091   -1.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0961

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)C(=O)OC1=NN(C(=O)N(C)C)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N4O3/c1-7-6-8(17-10(16)13(4)5)11-14(7)9(15)12(2)3/h6H,1-5H3

> <INCHI_KEY>
RDBIYWSVMRVKSG-UHFFFAOYSA-N

> <FORMULA>
C10H16N4O3

> <MOLECULAR_WEIGHT>
240.259

> <EXACT_MASS>
240.122240398

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.000962161226077

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(dimethylcarbamoyl)-5-methyl-1H-pyrazol-3-yl N,N-dimethylcarbamate

> <ALOGPS_LOGP>
-0.24

> <JCHEM_LOGP>
0.2261319399999998

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6662578411725666

> <JCHEM_POLAR_SURFACE_AREA>
67.67

> <JCHEM_REFRACTIVITY>
62.551500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimetilan

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0961

> <NAME>
Dimetilan

> <CAS>
644-64-4

> <SYNONYMS>
1-dimethylcarbamoyl-2-methyl-4-pyrazolyl dimethylcarbamate; 1-Dimethylcarbamoyl-5-methyl-3-pyrazolyl dimethylcarbamate; 2-Dimethylcarbamoyl-3-methyl-5-pyrazolyl dimethylcarbamate; 5-Methyl-1H-pyrazol-3-yl dimethylcarbamate; Carbamic acid, dimethyl-, 5-methyl-1H-pyrazol-3-yl ester; Caswell No. 496B; Dimethyl 2-carbamyl-3-methylpyrazolyldimethylcarbamate; Dimetilane; FLY bands; RCRA waste no. P191; SNIP; Snip FLY; Snip FLY bands

> <TYPES>
Organic Compound; Pesticide; Amine; Ester; Carbamate; Synthetic Compound

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