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Chemical ID: 7150891
Chemical ID:
7150891
Name [?]:
3-(5-methyl-3-nitro-pyrazol-1-yl)-1-(3-methyl-1-piperidyl)-propan-1-one
SMILES [?]:
Cc1cc(nn1CCC(=O)N2CCCC(C2)C)[N+](=O)[O-]
InChi [?]:
InChI=1/C13H20N4O3/c1-10-4-3-6-15(9-10)13(18)5-7-16-11(2)8-12(14-16)17(19)20/h8,10H,3-7,9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:17,1,13,14,8,12,7,3,16,15,2,4,9,5,11,6,18,10,19,20/E:(19,20)/CRV:17.5/rA:20cCCCCNNCCCONCCCCCCN+OO-/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;d9;s9;s11;s12;s13;s14;s11s15;s15;s4;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H20N4O3 |
All Atoms: | 40 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 4.06636 |
Area: | 493.319 |
Solvation: | -8.26662 |
Coulombic: | -34.5798 |
Bond Count [?]
All: | 21 |
Single: | 17 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 280.323 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.56 |
LogP (Chemaxon): | 1.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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