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Chemical ID: 7212195
Chemical ID:
7212195
Name [?]:
2-(4-bromo-3-methyl-pyrazol-1-yl)-N-[2,2-dimethyl-1-(pyrazol-1-ylmethyl)propyl]-propanamide
SMILES [?]:
Cc1c(cn(n1)C(C)C(=O)NC(Cn2cccn2)C(C)(C)C)Br
InChi [?]:
InChI=1/C16H24BrN5O/c1-11-13(17)9-22(20-11)12(2)15(23)19-14(16(3,4)5)10-21-8-6-7-18-21/h6-9,12,14H,10H2,1-5H3,(H,19,23)
InChi Info:
AuxInfo=1/1/N:1,8,20,21,22,16,17,15,4,13,2,7,3,12,9,19,23,18,11,6,14,5,10/E:(3,4,5)/rA:23cCCCCNNCCCONCCNCCCNCCCCBr/rB:s1;s2;d3;s4;d2s5;s5;s7;s7;d9;s9;s11;s12;s13;s14;d15;s16;s14d17;s12;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H24BrN5O |
All Atoms: | 47 |
Heavy Atoms: | 23 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.28455 |
Area: | 544.788 |
Solvation: | -4.33513 |
Coulombic: | -28.3591 |
Bond Count [?]
All: | 24 |
Single: | 19 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 382.299 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.05 |
LogP (Chemaxon): | 2.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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