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Chemical ID: 7158158
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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