Chemical ID: 6235413

Cc1c(c(n(n1)C(C)(C)C)OC(=O)C2CCCC2)Sc3ccc(cc3)Cl
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

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Descriptor Annotations

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