ChemDB: Chemical Search
Download
Chemical ID: 7211631
Chemical ID:
7211631
Name [?]:
3-(3,5-dimethyl-4-nitro-pyrazol-1-yl)-1-(2-methyl-1-piperidyl)-propan-1-one
SMILES [?]:
Cc1c(c(n(n1)CCC(=O)N2CCCCC2C)C)[N+](=O)[O-]
InChi [?]:
InChI=1/C14H22N4O3/c1-10-6-4-5-8-16(10)13(19)7-9-17-12(3)14(18(20)21)11(2)15-17/h10H,4-9H2,1-3H3
InChi Info:
AuxInfo=1/0/N:17,1,18,14,13,15,8,12,7,16,2,4,9,3,6,11,5,19,10,20,21/E:(20,21)/CRV:18.5/rA:21cCCCCNNCCCONCCCCCCCN+OO-/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;d9;s9;s11;s12;s13;s14;s11s15;s16;s4;s3;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H22N4O3 |
All Atoms: | 43 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.48344 |
Area: | 498.534 |
Solvation: | -6.97993 |
Coulombic: | -32.9956 |
Bond Count [?]
All: | 22 |
Single: | 18 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 294.35 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.87 |
LogP (Chemaxon): | 0.95 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|