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Chemical ID: 5983512
Chemical ID:
5983512
Name [?]:
5-(2,4-dimethoxyphenyl)-2-(4-nitrophenyl)-pyrazole-3-carboxylic acid
SMILES [?]:
COc1ccc(c(c1)OC)c2cc(n(n2)c3ccc(cc3)[N+](=O)[O-])C(=O)O
InChi [?]:
InChI=1/C18H15N3O6/c1-26-13-7-8-14(17(9-13)27-2)15-10-16(18(22)23)20(19-15)11-3-5-12(6-4-11)21(24)25/h3-10H,1-2H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,10,17,21,18,20,4,5,8,12,16,19,3,6,11,13,7,25,15,14,22,26,27,23,24,2,9/E:(3,4)(5,6)(22,23)(24,25)/CRV:21.5/rA:27nCOCCCCCCOCCCCNNCCCCCCN+OO-COO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;s11;d12;s13;d11s14;s14;s16;d17;s18;d19;d16s20;s19;d22;s22;s13;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15N3O6 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.60944 |
Area: | 565.367 |
Solvation: | -10.5247 |
Coulombic: | -58.0536 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 369.328 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.25 |
LogP (Chemaxon): | 2.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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