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Chemical ID: 7212463
Chemical ID:
7212463
Name [?]:
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1,1-dimethylpropyl)propanamide
SMILES [?]:
CCC(C)(C)NC(=O)C(C)n1c(c(c(n1)C(F)(F)F)Cl)C
InChi [?]:
InChI=1/C13H19ClF3N3O/c1-6-12(4,5)18-11(21)8(3)20-7(2)9(14)10(19-20)13(15,16)17/h8H,6H2,1-5H3,(H,18,21)
InChi Info:
AuxInfo=1/1/N:1,21,10,4,5,2,12,9,13,14,7,3,16,20,17,18,19,6,15,11,8/E:(4,5)(15,16,17)/rA:21cCCCCCNCOCCNCCCNCFFFClC/rB:s1;s2;s3;s3;s3;s6;d7;s7;s9;s9;s11;d12;s13;s11d14;s14;s16;s16;s16;s13;s12;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H19ClF3N3O |
All Atoms: | 40 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.11067 |
Area: | 488.918 |
Solvation: | -3.11227 |
Coulombic: | -45.1298 |
Bond Count [?]
All: | 21 |
Single: | 18 |
Double: | 3 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 325.757 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.57 |
LogP (Chemaxon): | 2.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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