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Chemical ID: 3987059
Chemical ID:
3987059
Name [?]:
1-(4-chlorophenyl)-3-(3,5-dichlorophenyl)-5-ethyl-pyrazole-4-carboxylic acid
SMILES [?]:
CCc1c(c(nn1c2ccc(cc2)Cl)c3cc(cc(c3)Cl)Cl)C(=O)O
InChi [?]:
InChI=1/C18H13Cl3N2O2/c1-2-15-16(18(24)25)17(10-7-12(20)9-13(21)8-10)22-23(15)14-5-3-11(19)4-6-14/h3-9H,2H2,1H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,10,12,9,13,16,20,18,15,11,17,19,8,3,4,5,23,14,22,21,6,7,24,25/E:(3,4)(5,6)(7,8)(12,13)(20,21)(24,25)/rA:25nCCCCCNNCCCCCCClCCCCCCClClCOO/rB:s1;s2;d3;s4;d5;s3s6;s7;s8;d9;s10;d11;d8s12;s11;s5;s15;d16;s17;d18;d15s19;s19;s17;s4;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13Cl3N2O2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4497 |
Area: | 590.205 |
Solvation: | -2.30543 |
Coulombic: | -34.6301 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 395.666 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.91 |
LogP (Chemaxon): | 5.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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