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Chemical ID: 3987193
Chemical ID:
3987193
Name [?]:
3-(4-nitrophenyl)-5-phenyl-1-(p-tolyl)pyrazole-4-carboxylic acid
SMILES [?]:
Cc1ccc(cc1)n2c(c(c(n2)c3ccc(cc3)N(=O)=O)C(=O)O)c4ccccc4
InChi [?]:
InChI=1/C23H17N3O4/c1-15-7-11-18(12-8-15)25-22(17-5-3-2-4-6-17)20(23(27)28)21(24-25)16-9-13-19(14-10-16)26(29)30/h2-14H,1H3,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,28,27,29,26,30,3,7,14,18,4,6,15,17,2,13,25,5,16,10,11,9,22,12,8,19,23,24,20,21/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(27,28)(29,30)/CRV:26.5/rA:30nCCCCCCCNCCCNCCCCCCNOOCOOCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s11;s13;d14;s15;d16;d13s17;s16;d19;d19;s10;d22;s22;s9;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H17N3O4 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.21072 |
Area: | 603.495 |
Solvation: | -7.87665 |
Coulombic: | -47.1091 |
Bond Count [?]
All: | 33 |
Single: | 19 |
Double: | 14 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 399.399 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.84 |
LogP (Chemaxon): | 5.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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