Chemical ID: 7154599

c1c(cn(n1)CCNC(=O)CCn2c(c(c(n2)C(F)(F)F)Br)C3CC3)[N+](=O)[O-]
Chemical ID:
7154599
Name [?]:
3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide
SMILES [?]:
c1c(cn(n1)CCNC(=O)CCn2c(c(c(n2)C(F)(F)F)Br)C3CC3)[N+](=O)[O-]
InChi [?]:
InChI=1/C15H16BrF3N6O3/c16-12-13(9-1-2-9)24(22-14(12)15(17,18)19)5-3-11(26)20-4-6-23-8-10(7-21-23)25(27)28/h7-9H,1-6H2,(H,20,26)
InChi Info:
AuxInfo=1/1/N:24,25,11,7,12,6,1,3,23,2,9,15,14,16,18,22,19,20,21,8,5,17,4,13,26,10,27,28/E:(1,2)(17,18,19)(27,28)/CRV:25.5/rA:28nCCCNNCCNCOCCNCCCNCFFFBrCCCN+OO-/rB:s1;d2;s3;d1s4;s4;s6;s7;s8;d9;s9;s11;s12;s13;d14;s15;s13d16;s16;s18;s18;s18;s15;s14;s23;s23s24;s2;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H16BrF3N6O3
All Atoms:44
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:6.36873
Area:622.284
Solvation:-9.18838
Coulombic:-59.9631
Bond Count [?]
All:30
Single:24
Double:6
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:465.225
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:2.41
LogP (Chemaxon):1.98

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Descriptor Annotations

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