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Chemical ID: 7159480
Chemical ID:
7159480
Name [?]:
N-[3-(4-bromo-3,5-dimethyl-pyrazol-1-yl)propyl]-2-[4-chloro-3-(difluoromethyl)-5-methyl-pyrazol-1-yl]-propanamide
SMILES [?]:
Cc1c(c(n(n1)CCCNC(=O)C(C)n2c(c(c(n2)C(F)F)Cl)C)C)Br
InChi [?]:
InChI=1/C16H21BrClF2N5O/c1-8-12(17)9(2)24(22-8)7-5-6-21-16(26)11(4)25-10(3)13(18)14(23-25)15(19)20/h11,15H,5-7H2,1-4H3,(H,21,26)
InChi Info:
AuxInfo=1/1/N:1,25,24,14,8,9,7,2,4,16,13,3,17,18,20,11,26,23,21,22,10,6,19,5,15,12/E:(19,20)/rA:26cCCCCNNCCCNCOCCNCCCNCFFClCCBr/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;s9;s10;d11;s11;s13;s13;s15;d16;s17;s15d18;s18;s20;s20;s17;s16;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H21BrClF2N5O |
All Atoms: | 47 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.93811 |
Area: | 621.77 |
Solvation: | -5.60613 |
Coulombic: | -38.2169 |
Bond Count [?]
All: | 27 |
Single: | 22 |
Double: | 5 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 452.725 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.43 |
LogP (Chemaxon): | 1.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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