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Chemical ID: 6733967
Chemical ID:
6733967
Name [?]:
3-methyl-1-propyl-pyrazole-4-carboxylate
SMILES [?]:
CCCn1cc(c(n1)C)C(=O)[O-]
InChi [?]:
InChI=1/C8H12N2O2/c1-3-4-10-5-7(8(11)12)6(2)9-10/h5H,3-4H2,1-2H3,(H,11,12)/p-1
InChi Info:
AuxInfo=1/1/N:1,9,2,3,5,7,6,10,8,4,11,12/E:(11,12)/rA:12nCCCNCCCNCCOO-/rB:s1;s2;s3;s4;d5;s6;s4d7;s7;s6;d10;s10;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H11N2O2- |
All Atoms: | 23 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -32.7866 |
Area: | 342.879 |
Solvation: | -41.3586 |
Coulombic: | -6.22143 |
Bond Count [?]
All: | 12 |
Single: | 9 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 167.185 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 0.57 |
LogP (Chemaxon): | 0.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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