ChemDB: Chemical Search
Download
Chemical ID: 5982214
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 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|