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Chemical ID: 6700927
Chemical ID:
6700927
Name [?]:
5-acetonyl-3-methyl-1-phenyl-pyrazole-4-carboxylate
SMILES [?]:
Cc1c(c(n(n1)c2ccccc2)CC(=O)C)C(=O)[O-]
InChi [?]:
InChI=1/C14H14N2O3/c1-9(17)8-12-13(14(18)19)10(2)15-16(12)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,18,19)/p-1
InChi Info:
AuxInfo=1/1/N:16,1,10,9,11,8,12,13,14,2,7,4,3,17,6,5,15,18,19/E:(4,5)(6,7)(18,19)/rA:19nCCCCNNCCCCCCCCOCCOO-/rB:s1;s2;d3;s4;d2s5;s5;s7;d8;s9;d10;d7s11;s4;s13;d14;s14;s3;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H13N2O3- |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -31.5358 |
Area: | 426.106 |
Solvation: | -42.1885 |
Coulombic: | -13.522 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 257.265 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.06 |
LogP (Chemaxon): | 1.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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