Chemical ID: 4378183

COc1ccc(cc1OC)c2c(cn(n2)c3ccccc3)C#N
Chemical ID:
4378183
Name [?]:
3-(3,4-dimethoxyphenyl)-1-phenyl-pyrazole-4-carbonitrile
SMILES [?]:
COc1ccc(cc1OC)c2c(cn(n2)c3ccccc3)C#N
InChi [?]:
InChI=1/C18H15N3O2/c1-22-16-9-8-13(10-17(16)23-2)18-14(11-19)12-21(20-18)15-6-4-3-5-7-15/h3-10,12H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,19,18,20,17,21,5,4,7,22,13,6,12,16,3,8,11,23,15,14,2,9/E:(4,5)(6,7)/rA:23nCOCCCCCCOCCCCNNCCCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;d12;s13;d11s14;s14;s16;d17;s18;d19;d16s20;s12;t22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H15N3O2
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:7.53546
Area:517.766
Solvation:-5.40868
Coulombic:-23.0409
Bond Count [?]
All:25
Single:16
Double:8
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:305.331
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.22
LogP (Chemaxon):3.4

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