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Chemical ID: 7211025
Chemical ID:
7211025
Name [?]:
N-(2-adamantyl)-4-chloro-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILES [?]:
Cn1c(c(c(n1)C(F)(F)F)Cl)C(=O)NC2C3CC4CC(C3)CC2C4
InChi [?]:
InChI=1/C16H19ClF3N3O/c1-23-13(11(17)14(22-23)16(18,19)20)15(24)21-12-9-3-7-2-8(5-9)6-10(12)4-7/h7-10,12H,2-6H2,1H3,(H,21,24)
InChi Info:
AuxInfo=1/1/N:1,19,17,24,21,22,18,20,16,23,4,15,3,5,12,7,11,8,9,10,14,6,2,13/E:(3,4,5,6)(7,8)(9,10)(18,19,20)/rA:24nCNCCCNCFFFClCONCCCCCCCCCC/rB:s1;s2;d3;s4;s2d5;s5;s7;s7;s7;s4;s3;d12;s12;s14;s15;s16;s17;s18;s19;s16s20;s20;s15s22;s18s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H19ClF3N3O |
All Atoms: | 43 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.80673 |
Area: | 489.556 |
Solvation: | -2.43217 |
Coulombic: | -46.7364 |
Bond Count [?]
All: | 27 |
Single: | 24 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 361.79 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.16 |
LogP (Chemaxon): | 2.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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