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Chemical ID: 7154599
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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