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Chemical ID: 4135841
Chemical ID:
4135841
Name [?]:
5-(2,4-dichloro-5-fluoro-phenyl)-2-(4-methoxyphenyl)-pyrazole-3-carboxylic acid
SMILES [?]:
COc1ccc(cc1)n2c(cc(n2)c3cc(c(cc3Cl)Cl)F)C(=O)O
InChi [?]:
InChI=1/C17H11Cl2FN2O3/c1-25-10-4-2-9(3-5-10)22-16(17(23)24)8-15(21-22)11-6-14(20)13(19)7-12(11)18/h2-8H,1H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,5,7,4,8,15,18,11,6,3,14,19,17,16,12,10,23,20,21,22,13,9,24,25,2/E:(2,3)(4,5)(23,24)/rA:25nCOCCCCCCNCCCNCCCCCCClClFCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s9d12;s12;s14;d15;s16;d17;d14s18;s19;s17;s16;s10;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H11Cl2FN2O3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.63305 |
Area: | 541.52 |
Solvation: | -4.90494 |
Coulombic: | -43.5397 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 381.185 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.97 |
LogP (Chemaxon): | 4.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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