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Chemical ID: 7193271
Chemical ID:
7193271
Name [?]:
2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methyl-2,3,5,6-tetrahydropyrazin-1-yl)-ethanone
SMILES [?]:
C[NH+]1CCN(CC1)C(=O)Cn2c(cc(n2)C(F)(F)F)C3CC3
InChi [?]:
InChI=1/C14H19F3N4O/c1-19-4-6-20(7-5-19)13(22)9-21-11(10-2-3-10)8-12(18-21)14(15,16)17/h8,10H,2-7,9H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,21,22,3,7,4,6,13,10,20,12,14,8,16,17,18,19,15,2,5,11,9/E:(2,3)(4,5)(6,7)(15,16,17)/rA:22nCN+CCNCCCOCNCCCNCFFFCCC/rB:s1;s2;s3;s4;s5;s2s6;s5;d8;s8;s10;s11;d12;s13;s11d14;s14;s16;s16;s16;s12;s20;s20s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H20F3N4O+ |
All Atoms: | 42 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -23.5109 |
Area: | 491.112 |
Solvation: | -35.7887 |
Coulombic: | -7.26936 |
Bond Count [?]
All: | 24 |
Single: | 21 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 317.33 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 0.84 |
LogP (Chemaxon): | 0.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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