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Chemical ID: 7213703
Chemical ID:
7213703
Name [?]:
3-(4-bromo-3,5-dimethyl-pyrazol-1-yl)-2-methyl-1-(1-piperidyl)propan-1-one
SMILES [?]:
Cc1c(c(n(n1)CC(C)C(=O)N2CCCCC2)C)Br
InChi [?]:
InChI=1/C14H22BrN3O/c1-10(14(19)17-7-5-4-6-8-17)9-18-12(3)13(15)11(2)16-18/h10H,4-9H2,1-3H3
InChi Info:
AuxInfo=1/0/N:9,1,18,15,14,16,13,17,7,8,2,4,3,10,19,6,12,5,11/E:(5,6)(7,8)/rA:19cCCCCNNCCCCONCCCCCCBr/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;s8;d10;s10;s12;s13;s14;s15;s12s16;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H22BrN3O |
All Atoms: | 41 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.09727 |
Area: | 459.73 |
Solvation: | -2.39598 |
Coulombic: | -19.6611 |
Bond Count [?]
All: | 20 |
Single: | 17 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 328.248 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.32 |
LogP (Chemaxon): | 1.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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