Chemical ID: 4689133

Cn1c(c(c(n1)c2ccccc2)C=O)Sc3ccc(cc3)OC
Chemical ID:
4689133
Name [?]:
5-(4-methoxyphenyl)sulfanyl-1-methyl-3-phenyl-pyrazole-4-carbaldehyde
SMILES [?]:
Cn1c(c(c(n1)c2ccccc2)C=O)Sc3ccc(cc3)OC
InChi [?]:
InChI=1/C18H16N2O2S/c1-20-18(23-15-10-8-14(22-2)9-11-15)16(12-21)17(19-20)13-6-4-3-5-7-13/h3-12H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,23,10,9,11,8,12,18,20,17,21,13,7,19,16,4,5,3,6,2,14,22,15/E:(4,5)(6,7)(8,9)(10,11)/rA:23nCNCCCNCCCCCCCOSCCCCCCOC/rB:s1;s2;d3;s4;s2d5;s5;s7;d8;s9;d10;d7s11;s4;d13;s3;s15;s16;d17;s18;d19;d16s20;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H16N2O2S
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:8.55978
Area:516.481
Solvation:-4.35225
Coulombic:-21.1965
Bond Count [?]
All:25
Single:16
Double:9
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:324.398
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:4.19
LogP (Chemaxon):4.28

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