Chemical ID: 4702615

Cc1c(c(=O)n([nH]1)c2ccc(cc2)F)CCO
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

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Descriptor Annotations

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