Chemical ID: 6124573

Cc1ccc(cc1)C2=NN(C(C2)(C(F)(F)F)O)c3nc(cc4n3ncn4)N
Chemical ID:
6124573
Name [?]:
2-(3-amino-4,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-5-yl)-5-(p-tolyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
SMILES [?]:
Cc1ccc(cc1)C2=NN(C(C2)(C(F)(F)F)O)c3nc(cc4n3ncn4)N
InChi [?]:
InChI=1/C16H14F3N7O/c1-9-2-4-10(5-3-9)11-7-15(27,16(17,18)19)26(24-11)14-23-12(20)6-13-21-8-22-25(13)14/h2-6,8,27H,7,20H2,1H3
InChi Info:
AuxInfo=1/0/N:1,3,7,4,6,21,12,25,2,5,8,20,22,18,11,13,14,15,16,27,26,24,19,9,23,10,17/E:(2,3)(4,5)(17,18,19)/rA:27cCCCCCCCCNNCCCFFFOCNCCCNNCNN/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s8s11;s11;s13;s13;s13;s11;s10;d18;s19;d20;s21;s18s22;s23;d24;d22s25;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H14F3N7O
All Atoms:27
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:9.33737
Area:522.386
Solvation:-3.72229
Coulombic:-76.429
Bond Count [?]
All:30
Single:22
Double:8
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:377.324
H-Bond Donors:3
H-Bond Acceptors:4
XLogP:2.49
LogP (Chemaxon):4.22

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