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Chemical ID: 7153177
Chemical ID:
7153177
Name [?]:
2-[4-bromo-3-(difluoromethyl)-5-methyl-pyrazol-1-yl]-N,N-diisobutyl-propanamide
SMILES [?]:
Cc1c(c(nn1C(C)C(=O)N(CC(C)C)CC(C)C)C(F)F)Br
InChi [?]:
InChI=1/C16H26BrF2N3O/c1-9(2)7-21(8-10(3)4)16(23)12(6)22-11(5)13(17)14(20-22)15(18)19/h9-10,12,15H,7-8H2,1-6H3
InChi Info:
AuxInfo=1/0/N:14,15,18,19,1,8,12,16,13,17,2,7,3,4,20,9,23,21,22,5,11,6,10/E:(1,2,3,4)(7,8)(9,10)(18,19)/rA:23cCCCCNNCCCONCCCCCCCCCFFBr/rB:s1;d2;s3;d4;s2s5;s6;s7;s7;d9;s9;s11;s12;s13;s13;s11;s16;s17;s17;s4;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H26BrF2N3O |
All Atoms: | 49 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.51927 |
Area: | 532.748 |
Solvation: | -4.79944 |
Coulombic: | -30.9151 |
Bond Count [?]
All: | 23 |
Single: | 20 |
Double: | 3 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 394.298 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.07 |
LogP (Chemaxon): | 3.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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