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Chemical ID: 4689133
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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