Chemical ID: 4260984

Cc1c(c(n(n1)c2ccccc2)S)C(=O)c3ccccc3
Chemical ID:
4260984
Name [?]:
(3-methyl-1-phenyl-5-sulfanyl-pyrazol-4-yl)-phenyl-methanone
SMILES [?]:
Cc1c(c(n(n1)c2ccccc2)S)C(=O)c3ccccc3
InChi [?]:
InChI=1/C17H14N2OS/c1-12-15(16(20)13-8-4-2-5-9-13)17(21)19(18-12)14-10-6-3-7-11-14/h2-11,21H,1H3
InChi Info:
AuxInfo=1/0/N:1,19,10,18,20,9,11,17,21,8,12,2,16,7,3,14,4,6,5,15,13/E:(4,5)(6,7)(8,9)(10,11)/rA:21nCCCCNNCCCCCCSCOCCCCCC/rB:s1;s2;d3;s4;d2s5;s5;s7;d8;s9;d10;d7s11;s4;s3;d14;s14;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H14N2OS
All Atoms:21
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:9.55637
Area:480.821
Solvation:-2.46415
Coulombic:-17.6157
Bond Count [?]
All:23
Single:14
Double:9
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:294.372
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:4.17
LogP (Chemaxon):3.42

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Descriptor Annotations

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