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Chemical ID: 5494563
Chemical ID:
5494563
Name [?]:
4-[3-(2,4-dimethoxyphenyl)-5-ethoxycarbonyl-pyrazol-1-yl]benzoic acid
SMILES [?]:
CCOC(=O)c1cc(nn1c2ccc(cc2)C(=O)O)c3ccc(cc3OC)OC
InChi [?]:
InChI=1/C21H20N2O6/c1-4-29-21(26)18-12-17(16-10-9-15(27-2)11-19(16)28-3)22-23(18)14-7-5-13(6-8-14)20(24)25/h5-12H,4H2,1-3H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,29,27,2,13,15,12,16,22,21,24,7,14,11,23,20,8,6,25,17,4,9,10,18,19,5,28,26,3/E:(5,6)(7,8)(24,25)/rA:29nCCOCOCCCNNCCCCCCCOOCCCCCCOCOC/rB:s1;s2;s3;d4;s4;d6;s7;d8;s6s9;s10;s11;d12;s13;d14;d11s15;s14;d17;s17;s8;s20;d21;s22;d23;d20s24;s25;s26;s23;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20N2O6 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.95625 |
Area: | 604.37 |
Solvation: | -6.15299 |
Coulombic: | -66.6895 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 396.393 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.84 |
LogP (Chemaxon): | 2.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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