Chemical ID: 6124590

COc1ccc(cc1)C2=NN(C(C2)(C(F)(F)F)O)c3nc(cc4n3ncn4)N
Chemical ID:
6124590
Name [?]:
2-(3-amino-4,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-5-yl)-5-(4-methoxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
SMILES [?]:
COc1ccc(cc1)C2=NN(C(C2)(C(F)(F)F)O)c3nc(cc4n3ncn4)N
InChi [?]:
InChI=1/C16H14F3N7O2/c1-28-10-4-2-9(3-5-10)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:1,5,7,4,8,22,13,26,6,3,9,21,23,19,12,14,15,16,17,28,27,25,20,10,24,11,18,2/E:(2,3)(4,5)(17,18,19)/rA:28cCOCCCCCCCNNCCCFFFOCNCCCNNCNN/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9s12;s12;s14;s14;s14;s12;s11;d19;s20;d21;s22;s19s23;s24;d25;d23s26;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H14F3N7O2
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:8.37464
Area:537.943
Solvation:-5.07395
Coulombic:-82.8228
Bond Count [?]
All:31
Single:23
Double:8
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:393.324
H-Bond Donors:3
H-Bond Acceptors:5
XLogP:1.97
LogP (Chemaxon):3.5

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue