Chemical ID: 4135841

COc1ccc(cc1)n2c(cc(n2)c3cc(c(cc3Cl)Cl)F)C(=O)O
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

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