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Chemical ID: 7213650
Chemical ID:
7213650
Name [?]:
[3-(4-fluorophenyl)-5-(2-hydroxyphenyl)-2,5-dihydropyrazol-1-yl]-(5-methylthiazol-4-yl)-methanone
SMILES [?]:
Cc1c(ncs1)C(=O)N2C(C=C(N2)c3ccc(cc3)F)c4ccccc4O
InChi [?]:
InChI=1/C20H16FN3O2S/c1-12-19(22-11-27-12)20(26)24-17(15-4-2-3-5-18(15)25)10-16(23-24)13-6-8-14(21)9-7-13/h2-11,17,23,25H,1H3
InChi Info:
AuxInfo=1/0/N:1,23,24,22,25,15,19,16,18,11,5,2,14,17,21,12,10,26,3,7,20,4,13,9,27,8,6/E:(6,7)(8,9)/rA:27cCCCNCSCONCCCNCCCCCCFCCCCCCO/rB:s1;d2;s3;d4;s2s5;s3;d7;s7;s9;s10;d11;s9s12;s12;s14;d15;s16;d17;d14s18;s17;s10;s21;d22;s23;d24;d21s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H16FN3O2S |
All Atoms: | 43 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.1615 |
Area: | 565.429 |
Solvation: | -3.97418 |
Coulombic: | -51.0436 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 381.424 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.96 |
LogP (Chemaxon): | 2.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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