2VU

N-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide

Created: 2014-02-27
Last modified:  2014-06-04

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Chemical Details

Formal Charge0
Atom Count47
Chiral Atom Count0
Bond Count51
Aromatic Bond Count26
2D diagram of 2VU
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Chemical Component Summary

NameN-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
Systematic Name (OpenEye OEToolkits)N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
FormulaC22 H16 N8 O
Molecular Weight408.415
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01N#Cc1cccc(c1)Cn2ncc(c2)NC(=O)c5nnc4cc(c3cnnc3)ccc45
SMILESCACTVS3.385O=C(Nc1cnn(Cc2cccc(c2)C#N)c1)c3n[nH]c4cc(ccc34)c5c[nH]nc5
SMILESOpenEye OEToolkits1.7.6c1cc(cc(c1)C#N)Cn2cc(cn2)NC(=O)c3c4ccc(cc4[nH]n3)c5c[nH]nc5
Canonical SMILESCACTVS3.385 O=C(Nc1cnn(Cc2cccc(c2)C#N)c1)c3n[nH]c4cc(ccc34)c5c[nH]nc5
Canonical SMILESOpenEye OEToolkits1.7.6 c1cc(cc(c1)C#N)Cn2cc(cn2)NC(=O)c3c4ccc(cc4[nH]n3)c5c[nH]nc5
InChIInChI1.03 InChI=1S/C22H16N8O/c23-8-14-2-1-3-15(6-14)12-30-13-18(11-26-30)27-22(31)21-19-5-4-16(7-20(19)28-29-21)17-9-24-25-10-17/h1-7,9-11,13H,12H2,(H,24,25)(H,27,31)(H,28,29)
InChIKeyInChI1.03 LBYBJJIMARLHMV-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3263036
PubChem 71267243
ChEMBL CHEMBL3263036