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Chemical ID: 4702615
Chemical ID:
4702615
Name [?]:
2-(4-fluorophenyl)-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one
SMILES [?]:
Cc1c(c(=O)n([nH]1)c2ccc(cc2)F)CCO
InChi [?]:
InChI=1/C12H13FN2O2/c1-8-11(6-7-16)12(17)15(14-8)10-4-2-9(13)3-5-10/h2-5,14,16H,6-7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,10,12,9,13,15,16,2,11,8,3,4,14,7,6,17,5/E:(2,3)(4,5)/rA:17nCCCCONNCCCCCCFCCO/rB:s1;d2;s3;d4;s4;s2s6;s6;s8;d9;s10;d11;d8s12;s11;s3;s15;s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H13FN2O2 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.52331 |
Area: | 409.258 |
Solvation: | -3.70815 |
Coulombic: | -42.1113 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 236.242 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 1.11 |
LogP (Chemaxon): | 1.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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