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Chemical ID: 7220932
Chemical ID:
7220932
Name [?]:
3-(4-bromo-3-methyl-pyrazol-1-yl)-N-(2-furylmethyl)propanamide
SMILES [?]:
Cc1c(cn(n1)CCC(=O)NCc2ccco2)Br
InChi [?]:
InChI=1/C12H14BrN3O2/c1-9-11(13)8-16(15-9)5-4-12(17)14-7-10-3-2-6-18-10/h2-3,6,8H,4-5,7H2,1H3,(H,14,17)
InChi Info:
AuxInfo=1/1/N:1,15,14,8,7,16,12,4,2,13,3,9,18,11,6,5,10,17/rA:18nCCCCNNCCCONCCCCCOBr/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s3;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H14BrN3O2 |
All Atoms: | 32 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.45279 |
Area: | 476.115 |
Solvation: | -3.4501 |
Coulombic: | -30.338 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 312.163 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 1.19 |
LogP (Chemaxon): | 1.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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