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Chemical ID: 7116934
Chemical ID:
7116934
Name [?]:
5-ethoxycarbonyl-1-methyl-pyrazole-3-carboxylate
SMILES [?]:
CCOC(=O)c1cc(nn1C)C(=O)[O-]
InChi [?]:
InChI=1/C8H10N2O4/c1-3-14-8(13)6-4-5(7(11)12)9-10(6)2/h4H,3H2,1-2H3,(H,11,12)/p-1
InChi Info:
AuxInfo=1/1/N:1,11,2,7,8,6,12,4,9,10,13,14,5,3/E:(11,12)/rA:14nCCOCOCCCNNCCOO-/rB:s1;s2;s3;d4;s4;d6;s7;d8;s6s9;s10;s8;d12;s12;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H9N2O4- |
All Atoms: | 23 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -35.1261 |
Area: | 372.004 |
Solvation: | -44.4262 |
Coulombic: | -26.2174 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 197.168 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 0.02 |
LogP (Chemaxon): | -0.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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