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Chemical ID: 7212869
Chemical ID:
7212869
Name [?]:
N-[2-(4-bromopyrazol-1-yl)ethyl]-2-[4-chloro-3-(difluoromethyl)-5-methyl-pyrazol-1-yl]-propanamide
SMILES [?]:
Cc1c(c(nn1C(C)C(=O)NCCn2cc(cn2)Br)C(F)F)Cl
InChi [?]:
InChI=1/C13H15BrClF2N5O/c1-7-10(15)11(12(16)17)20-22(7)8(2)13(23)18-3-4-21-6-9(14)5-19-21/h5-6,8,12H,3-4H2,1-2H3,(H,18,23)
InChi Info:
AuxInfo=1/1/N:1,8,12,13,17,15,2,7,16,3,4,20,9,19,23,21,22,11,18,5,14,6,10/E:(16,17)/rA:23cCCCCNNCCCONCCNCCCNBrCFFCl/rB:s1;d2;s3;d4;s2s5;s6;s7;s7;d9;s9;s11;s12;s13;s14;d15;s16;s14d17;s16;s4;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H15BrClF2N5O |
All Atoms: | 38 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.06776 |
Area: | 555.394 |
Solvation: | -5.81708 |
Coulombic: | -38.0141 |
Bond Count [?]
All: | 24 |
Single: | 19 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 410.645 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.7 |
LogP (Chemaxon): | 1.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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