Chemical ID: 5562371

CCOC(=O)c1cn(nc1c2ccncc2)c3ccccc3
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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