Chemical ID: 5714027

Cc1c(c(n(n1)Cc2ccccc2)C)C(=O)OCc3ccccc3C#N
Chemical ID:
5714027
Name [?]:
(2-cyanophenyl)methyl 1-benzyl-3,5-dimethyl-pyrazole-4-carboxylate
SMILES [?]:
Cc1c(c(n(n1)Cc2ccccc2)C)C(=O)OCc3ccccc3C#N
InChi [?]:
InChI=1/C21H19N3O2/c1-15-20(16(2)24(23-15)13-17-8-4-3-5-9-17)21(25)26-14-19-11-7-6-10-18(19)12-22/h3-11H,13-14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,14,11,10,12,22,21,9,13,23,20,25,7,18,2,4,8,24,19,3,15,26,6,5,16,17/E:(4,5)(8,9)/rA:26nCCCCNNCCCCCCCCCOOCCCCCCCCN/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;d9;s10;d11;d8s12;s4;s3;d15;s15;s17;s18;s19;d20;s21;d22;d19s23;s24;t25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H19N3O2
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:11.6771
Area:588.366
Solvation:-3.03207
Coulombic:-29.5177
Bond Count [?]
All:28
Single:18
Double:9
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:345.395
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.97
LogP (Chemaxon):3.42

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Descriptor Annotations

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