ChemDB: Chemical Search
Download
Chemical ID: 5985170
Chemical ID:
5985170
Name [?]:
2-(2-chlorophenyl)-N-(3,3-diphenylpropyl)-5-(4-fluorophenyl)-pyrazole-3-carboxamide
SMILES [?]:
c1ccc(cc1)C(CCNC(=O)c2cc(nn2c3ccccc3Cl)c4ccc(cc4)F)c5ccccc5
InChi [?]:
InChI=1/C31H25ClFN3O/c32-27-13-7-8-14-29(27)36-30(21-28(35-36)24-15-17-25(33)18-16-24)31(37)34-20-19-26(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-18,21,26H,19-20H2,(H,34,37)
InChi Info:
AuxInfo=1/1/N:1,35,2,6,34,36,21,20,3,5,33,37,22,19,26,30,27,29,8,9,14,4,32,25,28,7,23,15,18,13,11,24,31,10,16,17,12/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)(22,23)/rA:37nCCCCCCCCCNCOCCCNNCCCCCCClCCCCCCFCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s11;d13;s14;d15;s13s16;s17;s18;d19;s20;d21;d18s22;s23;s15;s25;d26;s27;d28;d25s29;s28;s7;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H25ClFN3O |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.5843 |
Area: | 739.612 |
Solvation: | -3.90604 |
Coulombic: | -37.2083 |
Bond Count [?]
All: | 41 |
Single: | 26 |
Double: | 15 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 510.001 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 7.94 |
LogP (Chemaxon): | 7.38 |
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 |
---|