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Chemical ID: 7161989
Chemical ID:
7161989
Name [?]:
3-(4-bromo-3,5-dimethyl-pyrazol-1-yl)-1-[4-(2-furylcarbonyl)piperazin-1-yl]-2-methyl-propan-1-one
SMILES [?]:
Cc1c(c(n(n1)CC(C)C(=O)N2CCN(CC2)C(=O)c3ccco3)C)Br
InChi [?]:
InChI=1/C18H23BrN4O3/c1-12(11-23-14(3)16(19)13(2)20-23)17(24)21-6-8-22(9-7-21)18(25)15-5-4-10-26-15/h4-5,10,12H,6-9,11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:9,1,25,22,21,13,17,14,16,23,7,8,2,4,20,3,10,18,26,6,12,15,5,11,19,24/E:(6,7)(8,9)/rA:26cCCCCNNCCCCONCCNCCCOCCCCOCBr/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;s8;d10;s10;s12;s13;s14;s15;s12s16;s15;d18;s18;d20;s21;d22;s20s23;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H23BrN4O3 |
All Atoms: | 49 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.7842 |
Area: | 579.707 |
Solvation: | -3.70846 |
Coulombic: | -45.2445 |
Bond Count [?]
All: | 28 |
Single: | 22 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 423.304 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.31 |
LogP (Chemaxon): | 0.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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