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Chemical ID: 4446766
Chemical ID:
4446766
Name [?]:
2-(4-fluorophenyl)-5-phenyl-1H-pyrazol-3-one
SMILES [?]:
c1ccc(cc1)c2cc(=O)n([nH]2)c3ccc(cc3)F
InChi [?]:
InChI=1/C15H11FN2O/c16-12-6-8-13(9-7-12)18-15(19)10-14(17-18)11-4-2-1-3-5-11/h1-10,17H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,15,17,14,18,8,4,16,13,7,9,19,12,11,10/E:(2,3)(4,5)(6,7)(8,9)/rA:19nCCCCCCCCCONNCCCCCCF/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s9;s7s11;s11;s13;d14;s15;d16;d13s17;s16;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H11FN2O |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.85879 |
Area: | 429.22 |
Solvation: | -2.87171 |
Coulombic: | -27.6333 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 254.259 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.56 |
LogP (Chemaxon): | 2.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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