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Chemical ID: 5003777
Chemical ID:
5003777
Name [?]:
ethyl 3-oxo-1,2-dihydropyrazole-4-carboxylate
SMILES [?]:
CCOC(=O)c1c[nH][nH]c1=O
InChi [?]:
InChI=1/C6H8N2O3/c1-2-11-6(10)4-3-7-8-5(4)9/h3H,2H2,1H3,(H2,7,8,9)
InChi Info:
AuxInfo=1/1/N:1,2,7,6,10,4,8,9,11,5,3/rA:11nCCOCOCCNNCO/rB:s1;s2;s3;d4;s4;d6;s7;s8;s6s9;d10;/rC:;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C6H8N2O3 |
All Atoms: | 11 |
Heavy Atoms: | 11 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.22193 |
Area: | 316.703 |
Solvation: | -2.69563 |
Coulombic: | -45.0779 |
Bond Count [?]
All: | 11 |
Single: | 8 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 156.139 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 0.27 |
LogP (Chemaxon): | -0.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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