ChemDB: Chemical Search
Download
Chemical ID: 7220913
Chemical ID:
7220913
Name [?]:
3-(4-bromo-3-methyl-pyrazol-1-yl)-N-[3-(4-chloro-3,5-dimethyl-pyrazol-1-yl)propyl]propanamide
SMILES [?]:
Cc1c(cn(n1)CCC(=O)NCCCn2c(c(c(n2)C)Cl)C)Br
InChi [?]:
InChI=1/C15H21BrClN5O/c1-10-13(16)9-21(19-10)8-5-14(23)18-6-4-7-22-12(3)15(17)11(2)20-22/h9H,4-8H2,1-3H3,(H,18,23)
InChi Info:
AuxInfo=1/1/N:1,20,22,13,8,12,14,7,4,2,18,16,3,9,17,23,21,11,6,19,5,15,10/rA:23nCCCCNNCCCONCCCNCCCNCClCBr/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;d9;s9;s11;s12;s13;s14;s15;d16;s17;s15d18;s18;s17;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H21BrClN5O |
All Atoms: | 44 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7668 |
Area: | 603.413 |
Solvation: | -3.31851 |
Coulombic: | -27.8811 |
Bond Count [?]
All: | 24 |
Single: | 19 |
Double: | 5 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 402.717 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.45 |
LogP (Chemaxon): | 1.29 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|