ChemDB: Chemical Search
Download
Chemical ID: 7212440
Chemical ID:
7212440
Name [?]:
(4-chloro-2,5-dimethyl-pyrazol-3-yl)-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3,5,6-tetrahydropyrazin-1-yl]-methanone
SMILES [?]:
Cc1c(cn(n1)C)C[NH+]2CCN(CC2)C(=O)c3c(c(nn3C)C)Cl
InChi [?]:
InChI=1/C16H23ClN6O/c1-11-13(9-20(3)18-11)10-22-5-7-23(8-6-22)16(24)15-14(17)12(2)19-21(15)4/h9H,5-8,10H2,1-4H3/p+1
InChi Info:
AuxInfo=1/1/N:1,23,7,22,10,14,11,13,4,8,2,19,3,18,17,15,24,6,20,5,21,9,12,16/E:(5,6)(7,8)/rA:24nCCCCNNCCN+CCNCCCOCCCNNCCCl/rB:s1;s2;d3;s4;d2s5;s5;s3;s8;s9;s10;s11;s12;s9s13;s12;d15;s15;d17;s18;d19;s17s20;s21;s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H24ClN6O+ |
All Atoms: | 48 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -20.9891 |
Area: | 553.904 |
Solvation: | -34.8367 |
Coulombic: | 8.88883 |
Bond Count [?]
All: | 26 |
Single: | 21 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 351.854 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 0.83 |
LogP (Chemaxon): | -0.06 |
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 |
---|