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Chemical ID: 7211413
Chemical ID:
7211413
Name [?]:
2-(4-bromo-3-methyl-pyrazol-1-yl)-N-(2,2,6,6-tetramethyl-4,5-dihydro-3H-pyridin-4-yl)-propanamide
SMILES [?]:
Cc1c(cn(n1)C(C)C(=O)NC2CC([NH2+]C(C2)(C)C)(C)C)Br
InChi [?]:
InChI=1/C16H27BrN4O/c1-10-13(17)9-21(19-10)11(2)14(22)18-12-7-15(3,4)20-16(5,6)8-12/h9,11-12,20H,7-8H2,1-6H3,(H,18,22)/p+1
InChi Info:
AuxInfo=1/1/N:1,8,18,19,20,21,17,13,4,2,7,12,3,9,16,14,22,11,6,15,5,10/E:(3,4,5,6)(7,8)(15,16)/rA:22cCCCCNNCCCONCCCN+CCCCCCBr/rB:s1;s2;d3;s4;d2s5;s5;s7;s7;d9;s9;s11;s12;s13;s14;s15;s12s16;s16;s16;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H28BrN4O+ |
All Atoms: | 50 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -18.6751 |
Area: | 536.001 |
Solvation: | -32.0752 |
Coulombic: | 8.45479 |
Bond Count [?]
All: | 23 |
Single: | 20 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 372.324 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 3.07 |
LogP (Chemaxon): | 1.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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