
 CHEMBL564907

 40 42  0  0  0  0  0  0  0  0999 V2000
   -1.7257   -0.5000   -3.3582 C   0  0  0  0  0
   -1.6538   -0.5328   -4.7528 C   0  0  0  0  0
   -2.3267    0.4276   -5.4959 C   0  0  0  0  0
   -3.0665    1.4216   -4.8705 C   0  0  0  0  0
   -3.1350    1.4579   -3.4754 C   0  0  0  0  0
   -2.4697    0.4956   -2.6962 C   0  0  0  0  0
   -2.5058    0.4734   -1.1750 C   0  0  0  0  0
   -3.2897    1.5469   -0.5726 N   0  0  0  0  0
   -2.5595    2.7422   -0.1494 C   0  0  0  0  0
   -2.1333    2.6518    1.3041 C   0  0  0  0  0
   -2.9957    3.0946    2.3215 C   0  0  0  0  0
   -2.6177    3.0130    3.6623 C   0  0  0  0  0
   -1.3770    2.4838    3.9904 C   0  0  0  0  0
   -0.5077    2.0342    3.0036 C   0  0  0  0  0
   -0.8845    2.1168    1.6611 C   0  0  0  0  0
   -1.0121    2.4049    5.2770 F   0  0  0  0  0
   -4.6427    1.4844   -0.4304 C   0  0  0  0  0
   -5.4100    2.4928   -0.0029 N   0  0  0  0  0
   -6.6566    2.0056   -0.0228 N   0  0  0  0  0
   -6.7467    0.7199   -0.4625 C   0  0  0  0  0
   -5.4455    0.3557   -0.7394 C   0  0  0  0  0
   -7.9585   -0.0182   -0.5832 C   0  0  0  0  0
   -8.1062   -1.1691   -0.9575 O   0  0  0  0  0
   -9.0202    0.7315   -0.2172 O   0  0  0  0  0
   -2.2601    0.3948   -6.8332 F   0  0  0  0  0
   -1.1957   -1.2596   -2.7866 H   0  0  0  0  0
   -1.0800   -1.3002   -5.2625 H   0  0  0  0  0
   -3.5873    2.1623   -5.4688 H   0  0  0  0  0
   -3.7209    2.2462   -3.0072 H   0  0  0  0  0
   -1.4670    0.5338   -0.8264 H   0  0  0  0  0
   -2.8692   -0.5057   -0.8391 H   0  0  0  0  0
   -3.1440    3.6581   -0.3089 H   0  0  0  0  0
   -1.6659    2.8819   -0.7731 H   0  0  0  0  0
   -3.9728    3.5009    2.0661 H   0  0  0  0  0
   -3.2844    3.3549    4.4467 H   0  0  0  0  0
    0.4557    1.6228    3.2861 H   0  0  0  0  0
   -0.1973    1.7643    0.8962 H   0  0  0  0  0
   -7.4218    2.6029    0.2736 H   0  0  0  0  0
   -5.1350   -0.6073   -1.1179 H   0  0  0  0  0
   -9.7724    0.1165   -0.3490 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  4  2  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  8 17  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 12 13  2  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 36  1  0  0  0
 15 37  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 21 39  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL564907

>  <PubChem CID>
11992788

>  <Formula>
C18H15F2N3O2

>  <Molecular Weight>
343.334000

>  <IUPAC Name>
3-[bis[(4-fluorophenyl)methyl]amino]-1H-pyrazole-5-carboxylic acid

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC(=CC=C1CN(CC2=CC=C(C=C2)F)C3=NNC(=C3)C(=O)O)F

>  <Isomeric SMILES>
C1=CC(=CC=C1CN(CC2=CC=C(C=C2)F)C3=NNC(=C3)C(=O)O)F

>  <InChI Std. ID>
InChI=1S/C18H15F2N3O2/c19-14-5-1-12(2-6-14)10-23(11-13-3-7-15(20)8-4-13)17-9-16(18(24)25)21-22-17/h1-9H,10-11H2,(H,21,22)(H,24,25)

>  <InChI Key>
POAUIJDZKIBLGX-UHFFFAOYSA-N

