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Chemical ID: 5880830
Chemical ID:
5880830
Name [?]:
N-[[2-(2-chlorophenyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]-N-isopropyl-3,5-dimethoxy-benzamide
SMILES [?]:
CC(C)N(CC(=O)Nc1cc(nn1c2ccccc2Cl)C(C)(C)C)C(=O)c3cc(cc(c3)OC)OC
InChi [?]:
InChI=1/C27H33ClN4O4/c1-17(2)31(26(34)18-12-19(35-6)14-20(13-18)36-7)16-25(33)29-24-15-23(27(3,4)5)30-32(24)22-11-9-8-10-21(22)28/h8-15,17H,16H2,1-7H3,(H,29,33)
InChi Info:
AuxInfo=1/1/N:1,3,22,23,24,34,36,17,16,18,15,32,28,30,10,5,2,27,31,29,19,14,11,9,6,25,21,20,8,12,4,13,7,26,33,35/E:(1,2)(3,4,5)(6,7)(12,13)(19,20)(35,36)/rA:36nCCCNCCONCCCNNCCCCCCClCCCCCOCCCCCCOCOC/rB:s1;s2;s2;s4;s5;d6;s6;s8;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s19;s11;s21;s21;s21;s4;d25;s25;s27;d28;s29;d30;d27s31;s31;s33;s29;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H33ClN4O4 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8419 |
Area: | 727.884 |
Solvation: | -6.35515 |
Coulombic: | -57.6317 |
Bond Count [?]
All: | 38 |
Single: | 28 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 513.028 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.17 |
LogP (Chemaxon): | 4.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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