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Chemical ID: 7163072
Chemical ID:
7163072
Name [?]:
2,5-bis[(1-ethylpyrazol-3-yl)methylene]cyclopentan-1-one
SMILES [?]:
CCn1ccc(n1)C=C2CCC(=Cc3ccn(n3)CC)C2=O
InChi [?]:
InChI=1/C17H20N4O/c1-3-20-9-7-15(18-20)11-13-5-6-14(17(13)22)12-16-8-10-21(4-2)19-16/h7-12H,3-6H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,2,19,10,11,5,15,4,16,8,13,9,12,6,14,21,7,18,3,17,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)/rA:22nCCNCCCNCCCCCCCCCNNCCCO/rB:s1;s2;s3;d4;s5;s3d6;s6;w8;s9;s10;s11;w12;s13;s14;d15;s16;d14s17;s17;s19;s9s12;d21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H20N4O |
All Atoms: | 42 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.28696 |
Area: | 503.954 |
Solvation: | -4.3119 |
Coulombic: | -13.2922 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 296.367 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 1.69 |
LogP (Chemaxon): | 2.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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