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Chemical ID: 7213738
Chemical ID:
7213738
Name [?]:
(4-chloro-2,5-dimethyl-pyrazol-3-yl)-[4-[(4-fluorophenyl)methyl]-2,3,5,6-tetrahydropyrazin-1-yl]-methanone
SMILES [?]:
Cc1c(c(n(n1)C)C(=O)N2CC[NH+](CC2)Cc3ccc(cc3)F)Cl
InChi [?]:
InChI=1/C17H20ClFN4O/c1-12-15(18)16(21(2)20-12)17(24)23-9-7-22(8-10-23)11-13-3-5-14(19)6-4-13/h3-6H,7-11H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,7,18,22,19,21,12,14,11,15,16,2,17,20,3,4,8,24,23,6,5,13,10,9/E:(3,4)(5,6)(7,8)(9,10)/rA:24nCCCCNNCCONCCN+CCCCCCCCCFCl/rB:s1;s2;d3;s4;d2s5;s5;s4;d8;s8;s10;s11;s12;s13;s10s14;s13;s16;s17;d18;s19;d20;d17s21;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H21ClFN4O+ |
All Atoms: | 45 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -21.8377 |
Area: | 536.783 |
Solvation: | -35.2573 |
Coulombic: | 6.72163 |
Bond Count [?]
All: | 26 |
Single: | 20 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 351.826 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.36 |
LogP (Chemaxon): | 1.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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