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Chemical ID: 7154970
Chemical ID:
7154970
Name [?]:
N-[3-(4-bromopyrazol-1-yl)propyl]-3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-propanamide
SMILES [?]:
c1c(cn(n1)CCCNC(=O)CCn2c(c(c(n2)C(F)(F)F)Cl)C3CC3)Br
InChi [?]:
InChI=1/C16H18BrClF3N5O/c17-11-8-23-25(9-11)6-1-5-22-12(27)4-7-26-14(10-2-3-10)13(18)15(24-26)16(19,20)21/h8-10H,1-7H2,(H,22,27)
InChi Info:
AuxInfo=1/1/N:7,25,26,12,8,6,13,1,3,24,2,10,16,15,17,19,27,23,20,21,22,9,5,18,4,14,11/E:(2,3)(19,20,21)/rA:27nCCCNNCCCNCOCCNCCCNCFFFClCCCBr/rB:s1;d2;s3;d1s4;s4;s6;s7;s8;s9;d10;s10;s12;s13;s14;d15;s16;s14d17;s17;s19;s19;s19;s16;s15;s24;s24s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H18BrClF3N5O |
All Atoms: | 45 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7956 |
Area: | 630.031 |
Solvation: | -3.95516 |
Coulombic: | -47.6019 |
Bond Count [?]
All: | 29 |
Single: | 24 |
Double: | 5 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 468.699 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.21 |
LogP (Chemaxon): | 2.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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