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Chemical ID: 7189730
Chemical ID:
7189730
Name [?]:
methyl 2-(4-bromo-3,5-dimethyl-pyrazol-1-yl)propanoate
SMILES [?]:
Cc1c(c(n(n1)C(C)C(=O)OC)C)Br
InChi [?]:
InChI=1/C9H13BrN2O2/c1-5-8(10)6(2)12(11-5)7(3)9(13)14-4/h7H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,13,8,12,2,4,7,3,9,14,6,5,10,11/rA:14cCCCCNNCCCOOCCBr/rB:s1;s2;d3;s4;d2s5;s5;s7;s7;d9;s9;s11;s4;s3;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H13BrN2O2 |
All Atoms: | 27 |
Heavy Atoms: | 14 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.06025 |
Area: | 388.724 |
Solvation: | -2.65785 |
Coulombic: | -22.5879 |
Bond Count [?]
All: | 14 |
Single: | 11 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 261.116 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.92 |
LogP (Chemaxon): | 1.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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