Chemical ID: 7176171

CCOC(=O)N1CCN(CC1)C(=O)C(C)n2c(c(cn2)Br)C
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

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