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Chemical ID: 7159341
Chemical ID:
7159341
Name [?]:
3-(4-bromo-3,5-dimethyl-pyrazol-1-yl)-N-(3-dimethylaminopropyl)propanamide
SMILES [?]:
Cc1c(c(n(n1)CCC(=O)NCCCN(C)C)C)Br
InChi [?]:
InChI=1/C13H23BrN4O/c1-10-13(14)11(2)18(16-10)9-6-12(19)15-7-5-8-17(3)4/h5-9H2,1-4H3,(H,15,19)
InChi Info:
AuxInfo=1/1/N:1,18,16,17,13,8,12,14,7,2,4,9,3,19,11,6,15,5,10/E:(3,4)/rA:19nCCCCNNCCCONCCCNCCCBr/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;d9;s9;s11;s12;s13;s14;s15;s15;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H23BrN4O |
All Atoms: | 42 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.24 |
Area: | 523.703 |
Solvation: | -2.85261 |
Coulombic: | -28.4097 |
Bond Count [?]
All: | 19 |
Single: | 16 |
Double: | 3 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 331.252 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.23 |
LogP (Chemaxon): | 0.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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