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Chemical ID: 7220897
Chemical ID:
7220897
Name [?]:
3-(4-bromo-3-methyl-pyrazol-1-yl)-N-[3-(4-chloro-3-methyl-pyrazol-1-yl)propyl]propanamide
SMILES [?]:
Cc1c(cn(n1)CCCNC(=O)CCn2cc(c(n2)C)Br)Cl
InChi [?]:
InChI=1/C14H19BrClN5O/c1-10-12(15)8-21(18-10)7-4-14(22)17-5-3-6-20-9-13(16)11(2)19-20/h8-9H,3-7H2,1-2H3,(H,17,22)
InChi Info:
AuxInfo=1/1/N:20,1,8,13,9,7,14,16,4,18,2,17,3,11,21,22,10,19,6,5,15,12/rA:22nCCCCNNCCCNCOCCNCCCNCBrCl/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;s9;s10;d11;s11;s13;s14;s15;d16;s17;s15d18;s18;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H19BrClN5O |
All Atoms: | 41 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3069 |
Area: | 586.561 |
Solvation: | -3.35714 |
Coulombic: | -27.8505 |
Bond Count [?]
All: | 23 |
Single: | 18 |
Double: | 5 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 388.69 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.22 |
LogP (Chemaxon): | 1.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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