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Chemical ID: 7148881
Chemical ID:
7148881
Name [?]:
5-methyl-3-nitro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole
SMILES [?]:
Cc1cc(nn1Cc2cccc(c2)C(F)(F)F)[N+](=O)[O-]
InChi [?]:
InChI=1/C12H10F3N3O2/c1-8-5-11(18(19)20)16-17(8)7-9-3-2-4-10(6-9)12(13,14)15/h2-6H,7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,10,9,11,3,13,7,2,8,12,4,14,15,16,17,5,6,18,19,20/E:(13,14,15)(19,20)/CRV:18.5/rA:20nCCCCNNCCCCCCCCFFFN+OO-/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;d9;s10;d11;d8s12;s12;s14;s14;s14;s4;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H10F3N3O2 |
All Atoms: | 30 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.8621 |
Area: | 440.075 |
Solvation: | -8.13979 |
Coulombic: | -39.1371 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 285.222 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.56 |
LogP (Chemaxon): | 3.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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