Chemical ID: 3987059

CCc1c(c(nn1c2ccc(cc2)Cl)c3cc(cc(c3)Cl)Cl)C(=O)O
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

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Descriptor Annotations

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