Chemical ID: 7158158

CC(C(=O)NCC=C)n1c(c(c(n1)C(F)(F)F)Cl)C2CC2
Chemical ID:
7158158
Name [?]:
N-allyl-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-propanamide
SMILES [?]:
CC(C(=O)NCC=C)n1c(c(c(n1)C(F)(F)F)Cl)C2CC2
InChi [?]:
InChI=1/C13H15ClF3N3O/c1-3-6-18-12(21)7(2)20-10(8-4-5-8)9(14)11(19-20)13(15,16)17/h3,7-8H,1,4-6H2,2H3,(H,18,21)
InChi Info:
AuxInfo=1/1/N:8,1,7,20,21,6,2,19,11,10,12,3,14,18,15,16,17,5,13,9,4/E:(4,5)(15,16,17)/rA:21cCCCONCCCNCCCNCFFFClCCC/rB:s1;s2;d3;s3;s5;s6;d7;s2;s9;d10;s11;s9d12;s12;s14;s14;s14;s11;s10;s19;s19s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H15ClF3N3O
All Atoms:36
Heavy Atoms:21
Chiral Atoms:1
ZAP Information [?]
Total:9.08911
Area:490.587
Solvation:-3.17555
Coulombic:-46.674
Bond Count [?]
All:22
Single:18
Double:4
Rotors:7
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:321.726
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:2.73
LogP (Chemaxon):2.7

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