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(1,3-DIMETHYL-1H-PYRAZOL-5-YL)METHANOL
(1,3-DIMETHYL-1H-PYRAZOL-5-YL)METHANOL
ID: BP-11230
CAS:57012-20-1
Supplier:BroadPharm

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SMILES:n1(nc(cc1CO)C)C	
FORMULA: C6H10N2O
MASS: 126.1564
EXACT MASS: 126.0793130
INTERATOMIC DISTANCES

              N   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   N   2    1.2491     0.0000 
   C   3    1.2500     2.0228     0.0000 
   C   4    2.0160     2.0167     1.2466     0.0000 
   C   5    2.0239     1.2526     2.0239     1.2459     0.0000 
   C   6    2.2231     3.2313     1.2478     2.2277     3.2346     0.0000 
   C   7    1.2526     2.2277     2.2305     3.2313     3.2381     2.7167 
   O   8    2.6073     3.8220     2.1617     3.3411     4.1627     1.2442 
   C   9    3.2359     2.2305     3.2359     2.2268     1.2500     4.4010 

              C   7      O   8      C   9
              ---------------------------------
   C   7    0.0000 
   O   8    2.4878     0.0000 
   C   9    4.4036     5.3924     0.0000 



ATOMIC CHARGES
   N   1   -0.2506424518
   N   2   -0.1738495630
   C   3    0.0899286184
   C   4    0.0333750855
   C   5    0.0801896592
   C   6    0.2271011035
   C   7    0.1533956688
   O   8   -0.2134699388
   C   9    0.0539718181


BOND ANGLES
   2    1    3  Nar  Nar  Car    108.072
   2    1    7  Nar  Nar   C3    125.858
   3    1    7  Car  Nar   C3    126.069
   1    2    5  Nar  Nar  Car    107.997
   1    3    4  Nar  Car  Car    107.710
   1    3    6  Nar  Car   C3    125.761
   4    3    6  Car  Car   C3    126.529
   3    4    5  Car  Car  Car    108.584
   2    5    9  Nar  Car   C3    126.069
   2    5    4  Nar  Car  Car    107.636
   4    5    9  Car  Car   C3    126.294
   3    6    8  Car   C3   O3    120.333


TORSION ANGLES
   5    2    1    3      0.026
   5    2    1    7    179.974
   4    3    1    2      0.026
   4    3    1    7    179.974
   6    3    1    2    179.974
   6    3    1    7      0.026
   5    4    3    1      0.026
   5    4    3    6    179.974
   9    5    2    1    179.974
   4    5    2    1      0.026
   8    6    3    1      0.026
   8    6    3    4    179.974
   2    5    4    3      0.026
   9    5    4    3    179.974