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Chemical ID: 7212443
Chemical ID:
7212443
Name [?]:
2-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]propyl-diethyl-ammonium
SMILES [?]:
CC[NH+](CC)CC(C)NC(=O)CCn1c(c(c(n1)C(F)(F)F)Cl)C2CC2
InChi [?]:
InChI=1/C17H26ClF3N4O/c1-4-24(5-2)10-11(3)22-13(26)8-9-25-15(12-6-7-12)14(18)16(23-25)17(19,20)21/h11-12H,4-10H2,1-3H3,(H,22,26)/p+1
InChi Info:
AuxInfo=1/1/N:1,5,8,2,4,25,26,12,13,6,7,24,10,16,15,17,19,23,20,21,22,9,18,3,14,11/E:(1,2)(4,5)(6,7)(19,20,21)/rA:26cCCN+CCCCCNCOCCNCCCNCFFFClCCC/rB:s1;s2;s3;s4;s3;s6;s7;s7;s9;d10;s10;s12;s13;s14;d15;s16;s14d17;s17;s19;s19;s19;s16;s15;s24;s24s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H27ClF3N4O+ |
All Atoms: | 53 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -17.6892 |
Area: | 595.083 |
Solvation: | -32.5663 |
Coulombic: | -14.7126 |
Bond Count [?]
All: | 27 |
Single: | 24 |
Double: | 3 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 395.871 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 2.91 |
LogP (Chemaxon): | 2.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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