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Chemical ID: 7212104
Chemical ID:
7212104
Name [?]:
3-(4-chloro-3,5-dimethyl-pyrazol-1-yl)-1-(3-methyl-1-piperidyl)-propan-1-one
SMILES [?]:
Cc1c(c(n(n1)CCC(=O)N2CCCC(C2)C)C)Cl
InChi [?]:
InChI=1/C14H22ClN3O/c1-10-5-4-7-17(9-10)13(19)6-8-18-12(3)14(15)11(2)16-18/h10H,4-9H2,1-3H3
InChi Info:
AuxInfo=1/0/N:17,1,18,13,14,8,12,7,16,15,2,4,9,3,19,6,11,5,10/rA:19cCCCCNNCCCONCCCCCCCCl/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;d9;s9;s11;s12;s13;s14;s11s15;s15;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H22ClN3O |
All Atoms: | 41 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.97639 |
Area: | 490.366 |
Solvation: | -2.28276 |
Coulombic: | -20.195 |
Bond Count [?]
All: | 20 |
Single: | 17 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 283.797 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.15 |
LogP (Chemaxon): | 1.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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