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Chemical ID: 5982040
Chemical ID:
5982040
Name [?]:
5-(4-fluorophenyl)-N-[2-(1-piperidyl)ethyl]-2-(p-tolyl)pyrazole-3-carboxamide
SMILES [?]:
Cc1ccc(cc1)n2c(cc(n2)c3ccc(cc3)F)C(=O)NCCN4CCCCC4
InChi [?]:
InChI=1/C24H27FN4O/c1-18-5-11-21(12-6-18)29-23(17-22(27-29)19-7-9-20(25)10-8-19)24(30)26-13-16-28-14-3-2-4-15-28/h5-12,17H,2-4,13-16H2,1H3,(H,26,30)
InChi Info:
AuxInfo=1/1/N:1,28,27,29,3,7,14,18,15,17,4,6,23,26,30,24,10,2,13,16,5,11,9,20,19,22,12,25,8,21/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:30nCCCCCCCNCCCNCCCCCCFCONCCNCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s11;s13;d14;s15;d16;d13s17;s16;s9;d20;s20;s22;s23;s24;s25;s26;s27;s28;s25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H27FN4O |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0742 |
Area: | 649.067 |
Solvation: | -4.1525 |
Coulombic: | -37.1875 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 406.496 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.75 |
LogP (Chemaxon): | 4.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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