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Chemical ID: 7967827
Chemical ID:
7967827
Name [?]:
ethyl 1-ethyl-5-methyl-pyrazole-3-carboxylate
SMILES [?]:
CCn1c(cc(n1)C(=O)OCC)C
InChi [?]:
InChI=1/C9H14N2O2/c1-4-11-7(3)6-8(10-11)9(12)13-5-2/h6H,4-5H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,13,2,11,5,4,6,8,7,3,9,10/rA:13nCCNCCCNCOOCCC/rB:s1;s2;s3;d4;s5;s3d6;s6;d8;s8;s10;s11;s4;/rC:-.0187,1.5258,.0104;.0021,-.0041,.002;.6878,-.4765,-1.2033;.0855,-.7306,-2.385;1.046,-1.1442,-3.2441;2.2519,-1.1206,-2.5033;1.9493,-.7034,-1.2896;3.5934,-1.4876,-2.9969;3.7385,-1.8543,-4.1461;4.6572,-1.4159,-2.1733;5.9771,-1.777,-2.659;6.9988,-1.6082,-1.5327;-1.3828,-.5817,-2.6902;
Chemical Details
Atom Count
Formula: | C11H21NO2 |
All Atoms: | 27 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.18508 |
Area: | 374.414 |
Solvation: | -2.17528 |
Coulombic: | -24.3862 |
Bond Count [?]
All: | 27 |
Single: | 24 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 182.22 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.53 |
LogP (Chemaxon): | 0.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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