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Chemical ID: 5981784
Chemical ID:
5981784
Name [?]:
[2-(3-chlorophenyl)-5-(2-fluorophenyl)-pyrazol-3-yl]-pyrrolidin-1-yl-methanone
SMILES [?]:
c1ccc(c(c1)c2cc(n(n2)c3cccc(c3)Cl)C(=O)N4CCCC4)F
InChi [?]:
InChI=1/C20H17ClFN3O/c21-14-6-5-7-15(12-14)25-19(20(26)24-10-3-4-11-24)13-18(23-25)16-8-1-2-9-17(16)22/h1-2,5-9,12-13H,3-4,10-11H2
InChi Info:
AuxInfo=1/0/N:1,2,23,24,14,15,13,6,3,22,25,17,8,16,12,5,4,7,9,19,18,26,11,21,10,20/E:(3,4)(10,11)/rA:26nCCCCCCCCCNNCCCCCCClCONCCCCF/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s9;d7s10;s10;s12;d13;s14;d15;d12s16;s16;s9;d19;s19;s21;s22;s23;s21s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17ClFN3O |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.81921 |
Area: | 554.357 |
Solvation: | -4.03973 |
Coulombic: | -27.5082 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 369.82 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.87 |
LogP (Chemaxon): | 3.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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