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Chemical ID: 7196666
Chemical ID:
7196666
Name [?]:
methyl 3-(4-bromo-3,5-dimethyl-pyrazol-1-yl)propanoate
SMILES [?]:
Cc1c(c(n(n1)CCC(=O)OC)C)Br
InChi [?]:
InChI=1/C9H13BrN2O2/c1-6-9(10)7(2)12(11-6)5-4-8(13)14-3/h4-5H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,13,12,8,7,2,4,9,3,14,6,5,10,11/rA:14nCCCCNNCCCOOCCBr/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;d9;s9;s11;s4;s3;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H13BrN2O2 |
All Atoms: | 27 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.63578 |
Area: | 399.516 |
Solvation: | -2.35213 |
Coulombic: | -21.2204 |
Bond Count [?]
All: | 14 |
Single: | 11 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 261.116 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.55 |
LogP (Chemaxon): | 1.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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