Chemical ID: 6124572

c1cc(ccc1C2=NN(C(C2)(C(F)(F)F)O)c3nc(cc4n3ncn4)N)Cl
Chemical ID:
6124572
Name [?]:
2-(3-amino-4,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-5-yl)-5-(4-chlorophenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
SMILES [?]:
c1cc(ccc1C2=NN(C(C2)(C(F)(F)F)O)c3nc(cc4n3ncn4)N)Cl
InChi [?]:
InChI=1/C15H11ClF3N7O/c16-9-3-1-8(2-4-9)10-6-14(27,15(17,18)19)26(24-10)13-23-11(20)5-12-21-7-22-25(12)13/h1-5,7,27H,6,20H2
InChi Info:
AuxInfo=1/0/N:1,5,2,4,20,11,24,6,3,7,19,21,17,10,12,27,13,14,15,26,25,23,18,8,22,9,16/E:(1,2)(3,4)(17,18,19)/rA:27cCCCCCCCNNCCCFFFOCNCCCNNCNNCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;s9;s7s10;s10;s12;s12;s12;s10;s9;d17;s18;d19;s20;s17s21;s22;d23;d21s24;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H11ClF3N7O
All Atoms:27
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:9.63385
Area:536.904
Solvation:-3.78874
Coulombic:-76.6992
Bond Count [?]
All:30
Single:22
Double:8
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:397.742
H-Bond Donors:3
H-Bond Acceptors:4
XLogP:2.68
LogP (Chemaxon):4.27

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