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Chemical ID: 7159822
Chemical ID:
7159822
Name [?]:
2-(4-bromo-3-methyl-pyrazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)-propan-1-one
SMILES [?]:
Cc1c(cn(n1)C(C)C(=O)N2CCN(CC2)c3ncccn3)Br
InChi [?]:
InChI=1/C15H19BrN6O/c1-11-13(16)10-22(19-11)12(2)14(23)20-6-8-21(9-7-20)15-17-4-3-5-18-15/h3-5,10,12H,6-9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,8,20,19,21,12,16,13,15,4,2,7,3,9,17,23,18,22,6,11,14,5,10/E:(4,5)(6,7)(8,9)(17,18)/rA:23cCCCCNNCCCONCCNCCCNCCCNBr/rB:s1;s2;d3;s4;d2s5;s5;s7;s7;d9;s9;s11;s12;s13;s14;s11s15;s14;s17;d18;s19;d20;d17s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H19BrN6O |
All Atoms: | 42 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.07767 |
Area: | 528.864 |
Solvation: | -4.14392 |
Coulombic: | -37.6339 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 379.255 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.54 |
LogP (Chemaxon): | 1.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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