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Chemical ID: 5884278
Chemical ID:
5884278
Name [?]:
N-[[2-(3,4-dichlorophenyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]-N-(2-methoxyethyl)cyclopropanecarboxamide
SMILES [?]:
CC(C)(C)c1cc(n(n1)c2ccc(c(c2)Cl)Cl)NC(=O)CN(CCOC)C(=O)C3CC3
InChi [?]:
InChI=1/C22H28Cl2N4O3/c1-22(2,3)18-12-19(28(26-18)15-7-8-16(23)17(24)11-15)25-20(29)13-27(9-10-31-4)21(30)14-5-6-14/h7-8,11-12,14H,5-6,9-10,13H2,1-4H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,3,4,26,30,31,11,12,23,24,15,6,21,29,10,13,14,5,7,19,27,2,17,16,18,9,22,8,20,28,25/E:(1,2,3)(5,6)/rA:31nCCCCCCCNNCCCCCCClClNCOCNCCOCCOCCC/rB:s1;s2;s2;s2;s5;d6;s7;d5s8;s8;s10;d11;s12;d13;d10s14;s14;s13;s7;s18;d19;s19;s21;s22;s23;s24;s25;s22;d27;s27;s29;s29s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H28Cl2N4O3 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2259 |
Area: | 708.378 |
Solvation: | -6.48354 |
Coulombic: | -47.7164 |
Bond Count [?]
All: | 33 |
Single: | 26 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 467.388 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.37 |
LogP (Chemaxon): | 4.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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