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Chemical ID: 5987390
Chemical ID:
5987390
Name [?]:
5-(2-chlorophenyl)-2-(2,5-dimethylphenyl)-N-[2-(1-piperidyl)ethyl]pyrazole-3-carboxamide
SMILES [?]:
Cc1ccc(c(c1)n2c(cc(n2)c3ccccc3Cl)C(=O)NCCN4CCCCC4)C
InChi [?]:
InChI=1/C25H29ClN4O/c1-18-10-11-19(2)23(16-18)30-24(17-22(28-30)20-8-4-5-9-21(20)26)25(31)27-12-15-29-13-6-3-7-14-29/h4-5,8-11,16-17H,3,6-7,12-15H2,1-2H3,(H,27,31)
InChi Info:
AuxInfo=1/1/N:1,31,28,15,16,27,29,14,17,3,4,23,26,30,24,7,10,2,5,13,18,11,6,9,20,19,22,12,25,8,21/E:(6,7)(13,14)/rA:31nCCCCCCCNCCCNCCCCCCClCONCCNCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;s8d11;s11;s13;d14;s15;d16;d13s17;s18;s9;d20;s20;s22;s23;s24;s25;s26;s27;s28;s25s29;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H29ClN4O |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.388 |
Area: | 646.044 |
Solvation: | -2.76314 |
Coulombic: | -34.9685 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 436.977 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.44 |
LogP (Chemaxon): | 4.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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