Chemical ID: 3987193

Cc1ccc(cc1)n2c(c(c(n2)c3ccc(cc3)N(=O)=O)C(=O)O)c4ccccc4
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

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