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Chemical ID: 3987190
Chemical ID:
3987190
Name [?]:
1-(3-bromophenyl)-3-(3-nitrophenyl)-5-phenyl-pyrazole-4-carboxylic acid
SMILES [?]:
c1ccc(cc1)c2c(c(nn2c3cccc(c3)Br)c4cccc(c4)N(=O)=O)C(=O)O
InChi [?]:
InChI=1/C22H14BrN3O4/c23-16-9-5-10-17(13-16)25-21(14-6-2-1-3-7-14)19(22(27)28)20(24-25)15-8-4-11-18(12-15)26(29)30/h1-13H,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,2,6,21,14,3,5,20,15,13,22,24,17,4,19,16,12,23,8,9,7,28,18,10,11,25,29,30,26,27/E:(2,3)(6,7)(27,28)(29,30)/CRV:26.5/rA:30nCCCCCCCCCNNCCCCCCBrCCCCCCNOOCOO/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s7s10;s11;s12;d13;s14;d15;d12s16;s16;s9;s19;d20;s21;d22;d19s23;s23;d25;d25;s8;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H14BrN3O4 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.44867 |
Area: | 613.361 |
Solvation: | -7.88534 |
Coulombic: | -46.8312 |
Bond Count [?]
All: | 33 |
Single: | 19 |
Double: | 14 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 464.268 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.2 |
LogP (Chemaxon): | 5.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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