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Chemical ID: 7218472
Chemical ID:
7218472
Name [?]:
5-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-pyrazole-3-carboxylate
SMILES [?]:
Cn1c(cc(n1)C(=O)[O-])C(=O)NCc2ccc(cc2)F
InChi [?]:
InChI=1/C13H12FN3O3/c1-17-11(6-10(16-17)13(19)20)12(18)15-7-8-2-4-9(14)5-3-8/h2-6H,7H2,1H3,(H,15,18)(H,19,20)/p-1
InChi Info:
AuxInfo=1/1/N:1,15,19,16,18,4,13,14,17,5,3,10,7,20,12,6,2,11,8,9/E:(2,3)(4,5)(19,20)/rA:20nCNCCCNCOO-CONCCCCCCCF/rB:s1;s2;d3;s4;s2d5;s5;d7;s7;s3;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H11FN3O3- |
All Atoms: | 31 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -33.3035 |
Area: | 467.626 |
Solvation: | -44.9942 |
Coulombic: | -33.274 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 276.243 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 0.94 |
LogP (Chemaxon): | 0.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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