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Chemical ID: 7158184
Chemical ID:
7158184
Name [?]:
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N,N-diethyl-propanamide
SMILES [?]:
CCN(CC)C(=O)CCn1c(c(c(n1)C(F)(F)F)Br)C
InChi [?]:
InChI=1/C12H17BrF3N3O/c1-4-18(5-2)9(20)6-7-19-8(3)10(13)11(17-19)12(14,15)16/h4-7H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,5,20,2,4,8,9,11,6,12,13,15,19,16,17,18,14,3,10,7/E:(1,2)(4,5)(14,15,16)/rA:20nCCNCCCOCCNCCCNCFFFBrC/rB:s1;s2;s3;s4;s3;d6;s6;s8;s9;s10;d11;s12;s10d13;s13;s15;s15;s15;s12;s11;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H17BrF3N3O |
All Atoms: | 37 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.37505 |
Area: | 485.871 |
Solvation: | -2.77172 |
Coulombic: | -38.958 |
Bond Count [?]
All: | 20 |
Single: | 17 |
Double: | 3 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 356.182 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.71 |
LogP (Chemaxon): | 2.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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