1OB

5-(4-cyanobenzyl)-N-(4-fluorophenyl)-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxamide

Created:	2013-04-09
Last modified:	2013-05-15

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1 entries where 1OB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	0
Bond Count	46
Aromatic Bond Count	22

2D diagram of 1OB

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Chemical Component Summary
Name	5-(4-cyanobenzyl)-N-(4-fluorophenyl)-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxamide
Systematic Name (OpenEye OEToolkits)	5-[(4-cyanophenyl)methyl]-N-(4-fluorophenyl)-7-oxidanyl-pyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula	C₂₁ H₁₄ F N₅ O₂
Molecular Weight	387.367
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc(cc1)NC(=O)c2c3nc(cc(O)n3nc2)Cc4ccc(C#N)cc4
SMILES	CACTVS	3.370	Oc1cc(Cc2ccc(cc2)C#N)nc3n1ncc3C(=O)Nc4ccc(F)cc4
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1Cc2cc(n3c(n2)c(cn3)C(=O)Nc4ccc(cc4)F)O)C#N
Canonical SMILES	CACTVS	3.370	Oc1cc(Cc2ccc(cc2)C#N)nc3n1ncc3C(=O)Nc4ccc(F)cc4
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1Cc2cc(n3c(n2)c(cn3)C(=O)Nc4ccc(cc4)F)O)C#N
InChI	InChI	1.03	InChI=1S/C21H14FN5O2/c22-15-5-7-16(8-6-15)26-21(29)18-12-24-27-19(28)10-17(25-20(18)27)9-13-1-3-14(11-23)4-2-13/h1-8,10,12,28H,9H2,(H,26,29)
InChIKey	InChI	1.03	GVDYBVYAFKPQRT-UHFFFAOYSA-N

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