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Chemical ID: 7176171
Chemical ID:
7176171
Name [?]:
ethyl 4-[2-(4-bromo-5-methyl-pyrazol-1-yl)propanoyl]piperazine-1-carboxylate
SMILES [?]:
CCOC(=O)N1CCN(CC1)C(=O)C(C)n2c(c(cn2)Br)C
InChi [?]:
InChI=1/C14H21BrN4O3/c1-4-22-14(21)18-7-5-17(6-8-18)13(20)11(3)19-10(2)12(15)9-16-19/h9,11H,4-8H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,22,15,2,8,10,7,11,19,17,14,18,12,4,21,20,9,6,16,13,5,3/E:(5,6)(7,8)/rA:22cCCOCONCCNCCCOCCNCCCNBrC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s6s10;s9;d12;s12;s14;s14;s16;d17;s18;s16d19;s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H21BrN4O3 |
All Atoms: | 43 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.99855 |
Area: | 530.602 |
Solvation: | -4.26651 |
Coulombic: | -47.9763 |
Bond Count [?]
All: | 23 |
Single: | 19 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 373.246 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.41 |
LogP (Chemaxon): | 0.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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