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Chemical ID: 7209407
Chemical ID:
7209407
Name [?]:
3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(3H-imidazol-1-yl)propyl]propanamide
SMILES [?]:
c1cn(c[nH+]1)CCCNC(=O)CCn2c(c(c(n2)C(F)(F)F)Cl)C3CC3
InChi [?]:
InChI=1/C16H19ClF3N5O/c17-13-14(11-2-3-11)25(23-15(13)16(18,19)20)8-4-12(26)22-5-1-7-24-9-6-21-10-24/h6,9-11H,1-5,7-8H2,(H,22,26)/p+1
InChi Info:
AuxInfo=1/1/N:7,25,26,12,8,1,6,13,2,4,24,10,16,15,17,19,23,20,21,22,5,9,18,3,14,11/E:(2,3)(18,19,20)/rA:26nCCNCN+CCCNCOCCNCCCNCFFFClCCC/rB:d1;s2;s3;s1d4;s3;s6;s7;s8;s9;d10;s10;s12;s13;s14;d15;s16;s14d17;s17;s19;s19;s19;s16;s15;s24;s24s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H20ClF3N5O+ |
All Atoms: | 46 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -22.8235 |
Area: | 596.825 |
Solvation: | -37.7441 |
Coulombic: | -40.7601 |
Bond Count [?]
All: | 28 |
Single: | 23 |
Double: | 5 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 390.811 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.6 |
LogP (Chemaxon): | 1.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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