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Chemical ID: 4736041
Chemical ID:
4736041
Name [?]:
ethyl 1,5-dimethylpyrazole-3-carboxylate
SMILES [?]:
CCOC(=O)c1cc(n(n1)C)C
InChi [?]:
InChI=1/C8H12N2O2/c1-4-12-8(11)7-5-6(2)10(3)9-7/h5H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,11,2,7,8,6,4,10,9,5,3/rA:12nCCOCOCCCNNCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s9;s8;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H12N2O2 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.55398 |
Area: | 350.912 |
Solvation: | -2.21883 |
Coulombic: | -24.0509 |
Bond Count [?]
All: | 12 |
Single: | 9 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 168.193 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.11 |
LogP (Chemaxon): | 0.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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