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Chemical ID: 7173334
Chemical ID:
7173334
Name [?]:
4-bromo-2-ethyl-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-pyrazole-3-carboxamide
SMILES [?]:
CCn1c(c(cn1)Br)C(=O)Nc2cn(nc2C(=O)NC)C
InChi [?]:
InChI=1/C12H15BrN6O2/c1-4-19-10(7(13)5-15-19)12(21)16-8-6-18(3)17-9(8)11(20)14-2/h5-6H,4H2,1-3H3,(H,14,20)(H,16,21)
InChi Info:
AuxInfo=1/1/N:1,20,21,2,6,13,5,12,16,4,17,9,8,19,7,11,15,14,3,18,10/rA:21nCCNCCCNBrCONCCNNCCONCC/rB:s1;s2;s3;d4;s5;s3d6;s5;s4;d9;s9;s11;d12;s13;s14;s12d15;s16;d17;s17;s19;s14;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H15BrN6O2 |
All Atoms: | 36 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.79956 |
Area: | 507.069 |
Solvation: | -2.87717 |
Coulombic: | -52.6718 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 355.191 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.37 |
LogP (Chemaxon): | 0.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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