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Chemical ID: 5562371
Chemical ID:
5562371
Name [?]:
ethyl 1-phenyl-3-(4-pyridyl)pyrazole-4-carboxylate
SMILES [?]:
CCOC(=O)c1cn(nc1c2ccncc2)c3ccccc3
InChi [?]:
InChI=1/C17H15N3O2/c1-2-22-17(21)15-12-20(14-6-4-3-5-7-14)19-16(15)13-8-10-18-11-9-13/h3-12H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,20,19,21,18,22,12,16,13,15,7,11,17,6,10,4,14,9,8,5,3/E:(4,5)(6,7)(8,9)(10,11)/rA:22nCCOCOCCNNCCCCNCCCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;s6d9;s10;s11;d12;s13;d14;d11s15;s8;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15N3O2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.65528 |
Area: | 500.108 |
Solvation: | -2.84743 |
Coulombic: | -29.8377 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 293.32 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.05 |
LogP (Chemaxon): | 2.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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