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Chemical ID: 7220936
Chemical ID:
7220936
Name [?]:
3-(4-bromo-3-methyl-pyrazol-1-yl)-N-[(1-ethylpyrazol-4-yl)methyl]propanamide
SMILES [?]:
CCn1cc(cn1)CNC(=O)CCn2cc(c(n2)C)Br
InChi [?]:
InChI=1/C13H18BrN5O/c1-3-18-8-11(7-16-18)6-15-13(20)4-5-19-9-12(14)10(2)17-19/h7-9H,3-6H2,1-2H3,(H,15,20)
InChi Info:
AuxInfo=1/1/N:1,19,2,12,13,8,6,4,15,17,5,16,10,20,9,7,18,3,14,11/rA:20nCCNCCCNCNCOCCNCCCNCBr/rB:s1;s2;s3;d4;s5;s3d6;s5;s8;s9;d10;s10;s12;s13;s14;d15;s16;s14d17;s17;s16;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H18BrN5O |
All Atoms: | 38 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.61237 |
Area: | 526.135 |
Solvation: | -3.54101 |
Coulombic: | -26.7127 |
Bond Count [?]
All: | 21 |
Single: | 16 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 340.219 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 1.41 |
LogP (Chemaxon): | 0.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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