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Chemical ID: 7212011
Chemical ID:
7212011
Name [?]:
3-(4-chloro-3,5-dimethyl-pyrazol-1-yl)-1-(2,6-dimethyl-1-piperidyl)-propan-1-one
SMILES [?]:
Cc1c(c(n(n1)CCC(=O)N2C(CCCC2C)C)C)Cl
InChi [?]:
InChI=1/C15H24ClN3O/c1-10-6-5-7-11(2)19(10)14(20)8-9-18-13(4)15(16)12(3)17-18/h10-11H,5-9H2,1-4H3
InChi Info:
AuxInfo=1/0/N:17,18,1,19,14,15,13,8,7,16,12,2,4,9,3,20,6,5,11,10/E:(1,2)(6,7)(10,11)/rA:20cCCCCNNCCCONCCCCCCCCCl/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;d9;s9;s11;s12;s13;s14;s11s15;s16;s12;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H24ClN3O |
All Atoms: | 44 |
Heavy Atoms: | 20 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.1664 |
Area: | 493.77 |
Solvation: | -2.17788 |
Coulombic: | -20.1078 |
Bond Count [?]
All: | 21 |
Single: | 18 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 297.823 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.77 |
LogP (Chemaxon): | 1.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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