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Chemical ID: 5985210
Chemical ID:
5985210
Name [?]:
2-(2,4-dimethylphenyl)-5-(4-fluorophenyl)-N-[3-(2-methyl-1-piperidyl)propyl]pyrazole-3-carboxamide
SMILES [?]:
Cc1ccc(c(c1)C)n2c(cc(n2)c3ccc(cc3)F)C(=O)NCCCN4CCCCC4C
InChi [?]:
InChI=1/C27H33FN4O/c1-19-8-13-25(20(2)17-19)32-26(18-24(30-32)22-9-11-23(28)12-10-22)27(33)29-14-6-16-31-15-5-4-7-21(31)3/h8-13,17-18,21H,4-7,14-16H2,1-3H3,(H,29,33)
InChi Info:
AuxInfo=1/1/N:1,8,33,30,29,25,31,3,15,19,16,18,4,24,28,26,7,11,2,6,32,14,17,12,5,10,21,20,23,13,27,9,22/E:(9,10)(11,12)/rA:33cCCCCCCCCNCCCNCCCCCCFCONCCCNCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s11;s9d12;s12;s14;d15;s16;d17;d14s18;s17;s10;d21;s21;s23;s24;s25;s26;s27;s28;s29;s30;s27s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H33FN4O |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 13.5356 |
Area: | 681.53 |
Solvation: | -3.50268 |
Coulombic: | -38.1268 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 448.576 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.8 |
LogP (Chemaxon): | 4.99 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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