Chemical ID: 5982214

CCC(C)NC(=O)c1cc(nn1c2ccc(c(c2)Cl)Cl)c3ccc(cc3)F
Chemical ID:
5982214
Name [?]:
2-(3,4-dichlorophenyl)-5-(4-fluorophenyl)-N-sec-butyl-pyrazole-3-carboxamide
SMILES [?]:
CCC(C)NC(=O)c1cc(nn1c2ccc(c(c2)Cl)Cl)c3ccc(cc3)F
InChi [?]:
InChI=1/C20H18Cl2FN3O/c1-3-12(2)24-20(27)19-11-18(13-4-6-14(23)7-5-13)25-26(19)15-8-9-16(21)17(22)10-15/h4-12H,3H2,1-2H3,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,4,2,22,26,23,25,14,15,18,9,3,21,24,13,16,17,10,8,6,20,19,27,5,11,12,7/E:(4,5)(6,7)/rA:27cCCCCNCOCCCNNCCCCCCClClCCCCCCF/rB:s1;s2;s3;s3;s5;d6;s6;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s17;s16;s10;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H18Cl2FN3O
All Atoms:27
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:11.9444
Area:612.361
Solvation:-3.36466
Coulombic:-33.1702
Bond Count [?]
All:29
Single:20
Double:9
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:406.28
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:6.09
LogP (Chemaxon):5.15

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Descriptor Annotations

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