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Chemical ID: 6504908
Chemical ID:
6504908
Name [?]:
4-benzoyl-2,5-diphenyl-4H-pyrazol-3-one
SMILES [?]:
c1ccc(cc1)C2=NN(C(=O)C2C(=O)c3ccccc3)c4ccccc4
InChi [?]:
InChI=1/C22H16N2O2/c25-21(17-12-6-2-7-13-17)19-20(16-10-4-1-5-11-16)23-24(22(19)26)18-14-8-3-9-15-18/h1-15,19H
InChi Info:
AuxInfo=1/0/N:1,18,24,2,6,17,19,23,25,3,5,16,20,22,26,4,15,21,12,7,13,10,8,9,14,11/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:26cCCCCCCCNNCOCCOCCCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;d10;s7s10;s12;d13;s13;s15;d16;s17;d18;d15s19;s9;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H16N2O2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.5424 |
Area: | 546.217 |
Solvation: | -3.11298 |
Coulombic: | -26.2833 |
Bond Count [?]
All: | 29 |
Single: | 17 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 340.375 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.44 |
LogP (Chemaxon): | 4.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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