ChemDB: Chemical Search
Download
Chemical ID: 7163236
Chemical ID:
7163236
Name [?]:
2,5-bis[(1-methylpyrazol-3-yl)methylene]cyclopentan-1-one
SMILES [?]:
Cn1ccc(n1)C=C2CCC(=Cc3ccn(n3)C)C2=O
InChi [?]:
InChI=1/C15H16N4O/c1-18-7-5-13(16-18)9-11-3-4-12(15(11)20)10-14-6-8-19(2)17-14/h5-10H,3-4H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,18,9,10,4,14,3,15,7,12,8,11,5,13,19,6,17,2,16,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)/rA:20nCNCCCNCCCCCCCCCNNCCO/rB:s1;s2;d3;s4;s2d5;s5;w7;s8;s9;s10;w11;s12;s13;d14;s15;d13s16;s16;s8s11;d19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H16N4O |
All Atoms: | 36 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.86042 |
Area: | 458.661 |
Solvation: | -4.6061 |
Coulombic: | -12.685 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 2 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 268.314 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 0.84 |
LogP (Chemaxon): | 1.67 |
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 |
---|