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Chemical ID: 7160339
Chemical ID:
7160339
Name [?]:
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-bromopyrazol-1-yl)propyl]propanamide
SMILES [?]:
CC(C(=O)NCCCn1cc(cn1)Br)n2c(c(c(n2)C(F)(F)F)Br)C3CC3
InChi [?]:
InChI=1/C16H18Br2F3N5O/c1-9(15(27)22-5-2-6-25-8-11(17)7-23-25)26-13(10-3-4-10)12(18)14(24-26)16(19,20)21/h7-10H,2-6H2,1H3,(H,22,27)
InChi Info:
AuxInfo=1/1/N:1,7,26,27,6,8,12,10,2,25,11,17,16,18,3,20,14,24,21,22,23,5,13,19,9,15,4/E:(3,4)(19,20,21)/rA:27cCCCONCCCNCCCNBrNCCCNCFFFBrCCC/rB:s1;s2;d3;s3;s5;s6;s7;s8;s9;d10;s11;s9d12;s11;s2;s15;d16;s17;s15d18;s18;s20;s20;s20;s17;s16;s25;s25s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H18Br2F3N5O |
All Atoms: | 45 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.9527 |
Area: | 615.721 |
Solvation: | -4.44037 |
Coulombic: | -48.0076 |
Bond Count [?]
All: | 29 |
Single: | 24 |
Double: | 5 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 513.15 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.76 |
LogP (Chemaxon): | 3.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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