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Chemical ID: 3987255
Chemical ID:
3987255
Name [?]:
3-(4-chlorophenyl)-1,5-diphenyl-pyrazole-4-carboxylic acid
SMILES [?]:
c1ccc(cc1)c2c(c(nn2c3ccccc3)c4ccc(cc4)Cl)C(=O)O
InChi [?]:
InChI=1/C22H15ClN2O2/c23-17-13-11-15(12-14-17)20-19(22(26)27)21(16-7-3-1-4-8-16)25(24-20)18-9-5-2-6-10-18/h1-14H,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,15,2,6,14,16,3,5,13,17,19,23,20,22,18,4,21,12,8,9,7,25,24,10,11,26,27/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(26,27)/rA:27nCCCCCCCCCNNCCCCCCCCCCCCClCOO/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s7s10;s11;s12;d13;s14;d15;d12s16;s9;s18;d19;s20;d21;d18s22;s21;s8;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H15ClN2O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9072 |
Area: | 567.42 |
Solvation: | -2.27829 |
Coulombic: | -37.1316 |
Bond Count [?]
All: | 30 |
Single: | 18 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 374.819 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.13 |
LogP (Chemaxon): | 5.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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