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Chemical ID: 5983495
Chemical ID:
5983495
Name [?]:
2-(3,4-dichlorophenyl)-5-(2,4-dimethoxyphenyl)-pyrazole-3-carboxylic acid
SMILES [?]:
COc1ccc(c(c1)OC)c2cc(n(n2)c3ccc(c(c3)Cl)Cl)C(=O)O
InChi [?]:
InChI=1/C18H14Cl2N2O4/c1-25-11-4-5-12(17(8-11)26-2)15-9-16(18(23)24)22(21-15)10-3-6-13(19)14(20)7-10/h3-9H,1-2H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,10,17,4,5,18,21,8,12,16,3,6,19,20,11,13,7,24,23,22,15,14,25,26,2,9/E:(23,24)/rA:26nCOCCCCCCOCCCCNNCCCCCCClClCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;s11;d12;s13;d11s14;s14;s16;d17;s18;d19;d16s20;s20;s19;s13;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14Cl2N2O4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.05047 |
Area: | 576.252 |
Solvation: | -5.35582 |
Coulombic: | -47.5334 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 393.22 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.72 |
LogP (Chemaxon): | 3.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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