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Chemical ID: 7212166
Chemical ID:
7212166
Name [?]:
2-(4-bromo-3-methyl-pyrazol-1-yl)-N-(4-methylcyclohexyl)-propanamide
SMILES [?]:
Cc1c(cn(n1)C(C)C(=O)NC2CCC(CC2)C)Br
InChi [?]:
InChI=1/C14H22BrN3O/c1-9-4-6-12(7-5-9)16-14(19)11(3)18-8-13(15)10(2)17-18/h8-9,11-12H,4-7H2,1-3H3,(H,16,19)
InChi Info:
AuxInfo=1/1/N:18,1,8,14,16,13,17,4,15,2,7,12,3,9,19,11,6,5,10/E:(4,5)(6,7)/rA:19cCCCCNNCCCONCCCCCCCBr/rB:s1;s2;d3;s4;d2s5;s5;s7;s7;d9;s9;s11;s12;s13;s14;s15;s12s16;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H22BrN3O |
All Atoms: | 41 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.44276 |
Area: | 484.568 |
Solvation: | -2.67144 |
Coulombic: | -25.9093 |
Bond Count [?]
All: | 20 |
Single: | 17 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 328.248 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.49 |
LogP (Chemaxon): | 2.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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