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Chemical ID: 7220861
Chemical ID:
7220861
Name [?]:
3-(4-bromo-3-methyl-pyrazol-1-yl)-N-[(1-ethyl-3-methyl-pyrazol-4-yl)methyl]propanamide
SMILES [?]:
CCn1cc(c(n1)C)CNC(=O)CCn2cc(c(n2)C)Br
InChi [?]:
InChI=1/C14H20BrN5O/c1-4-19-8-12(10(2)17-19)7-16-14(21)5-6-20-9-13(15)11(3)18-20/h8-9H,4-7H2,1-3H3,(H,16,21)
InChi Info:
AuxInfo=1/1/N:1,8,20,2,13,14,9,4,16,6,18,5,17,11,21,10,7,19,3,15,12/rA:21nCCNCCCNCCNCOCCNCCCNCBr/rB:s1;s2;s3;d4;s5;s3d6;s6;s5;s9;s10;d11;s11;s13;s14;s15;d16;s17;s15d18;s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H20BrN5O |
All Atoms: | 41 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1384 |
Area: | 544.745 |
Solvation: | -3.48025 |
Coulombic: | -26.7888 |
Bond Count [?]
All: | 22 |
Single: | 17 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 354.246 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 1.56 |
LogP (Chemaxon): | 0.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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