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Chemical ID: 7169388
Chemical ID:
7169388
Name [?]:
N-[3-(4-chloro-3,5-dimethyl-pyrazol-1-yl)propyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-propanamide
SMILES [?]:
Cc1c(c(n(n1)CCCNC(=O)CCn2c(c(c(n2)C(F)(F)F)Cl)C)C)Cl
InChi [?]:
InChI=1/C16H20Cl2F3N5O/c1-9-13(17)10(2)25(23-9)7-4-6-22-12(27)5-8-26-11(3)14(18)15(24-26)16(19,20)21/h4-8H2,1-3H3,(H,22,27)
InChi Info:
AuxInfo=1/1/N:1,26,25,8,13,9,7,14,2,4,16,11,3,17,18,20,27,24,21,22,23,10,6,19,5,15,12/E:(19,20,21)/rA:27nCCCCNNCCCNCOCCNCCCNCFFFClCCCl/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;s9;s10;d11;s11;s13;s14;s15;d16;s17;s15d18;s18;s20;s20;s20;s17;s16;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H20Cl2F3N5O |
All Atoms: | 47 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.191 |
Area: | 642.644 |
Solvation: | -3.87506 |
Coulombic: | -47.7915 |
Bond Count [?]
All: | 28 |
Single: | 23 |
Double: | 5 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 426.264 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.21 |
LogP (Chemaxon): | 2.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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