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Chemical ID: 6235413
Chemical ID:
6235413
Name [?]:
[4-(4-chlorophenyl)sulfanyl-5-methyl-2-tert-butyl-pyrazol-3-yl] cyclopentanecarboxylate
SMILES [?]:
Cc1c(c(n(n1)C(C)(C)C)OC(=O)C2CCCC2)Sc3ccc(cc3)Cl
InChi [?]:
InChI=1/C20H25ClN2O2S/c1-13-17(26-16-11-9-15(21)10-12-16)18(23(22-13)20(2,3)4)25-19(24)14-7-5-6-8-14/h9-12,14H,5-8H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,8,9,10,16,17,15,18,22,24,21,25,2,14,23,20,3,4,12,7,26,6,5,13,11,19/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:26nCCCCNNCCCCOCOCCCCCSCCCCCCCl/rB:s1;s2;d3;s4;d2s5;s5;s7;s7;s7;s4;s11;d12;s12;s14;s15;s16;s14s17;s3;s19;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H25ClN2O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6254 |
Area: | 586.411 |
Solvation: | -2.03491 |
Coulombic: | -27.1058 |
Bond Count [?]
All: | 28 |
Single: | 22 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 392.943 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.4 |
LogP (Chemaxon): | 5.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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