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Chemical ID: 7153494
Chemical ID:
7153494
Name [?]:
N-(1-adamantyl)-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILES [?]:
Cn1c(c(c(n1)C(=O)NC23CC4CC(C2)CC(C4)C3)Cl)C(F)(F)F
InChi [?]:
InChI=1/C16H19ClF3N3O/c1-23-13(16(18,19)20)11(17)12(22-23)14(24)21-15-5-8-2-9(6-15)4-10(3-8)7-15/h8-10H,2-7H2,1H3,(H,21,24)
InChi Info:
AuxInfo=1/1/N:1,13,16,18,15,11,19,14,12,17,4,5,3,7,10,21,20,22,23,24,9,6,2,8/E:(2,3,4)(5,6,7)(8,9,10)(18,19,20)/rA:24nCNCCCNCONCCCCCCCCCCClCFFF/rB:s1;s2;d3;s4;s2d5;s5;d7;s7;s9;s10;s11;s12;s13;s10s14;s14;s16;s12s17;s10s17;s4;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H19ClF3N3O |
All Atoms: | 43 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.89741 |
Area: | 482.687 |
Solvation: | -2.16976 |
Coulombic: | -47.0782 |
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: | 4.27 |
LogP (Chemaxon): | 2.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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