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Chemical ID: 6529683
Chemical ID:
6529683
Name [?]:
4-butyl-5-oxo-1,2-diphenyl-pyrazol-3-olate
SMILES [?]:
CCCCc1c(n(n(c1=O)c2ccccc2)c3ccccc3)[O-]
InChi [?]:
InChI=1/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,22H,2-3,14H2,1H3/p-1
InChi Info:
AuxInfo=1/1/N:1,2,3,20,14,19,21,13,15,18,22,12,16,4,17,11,5,6,9,7,8,23,10/E:(6,7)(8,9)(10,11)(12,13)/rA:23nCCCCCCNNCOCCCCCCCCCCCCO-/rB:s1;s2;s3;s4;d5;s6;s7;s5s8;d9;s8;s11;d12;s13;d14;d11s15;s7;s17;d18;s19;d20;d17s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19N2O2- |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -29.061 |
Area: | 515.509 |
Solvation: | -41.9488 |
Coulombic: | -4.66185 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 307.366 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.48 |
LogP (Chemaxon): | 4.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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