Chemical ID: 7161989

Cc1c(c(n(n1)CC(C)C(=O)N2CCN(CC2)C(=O)c3ccco3)C)Br
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

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