KTJ

4-(3-amino-1H-pyrazol-4-yl)phenol

Created:	2013-05-30
Last modified:	2013-07-03

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1 entries where KTJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	22
Chiral Atom Count	0
Bond Count	23
Aromatic Bond Count	11

2D diagram of KTJ

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Chemical Component Summary
Name	4-(3-amino-1H-pyrazol-4-yl)phenol
Systematic Name (OpenEye OEToolkits)	4-(3-azanyl-1H-pyrazol-4-yl)phenol
Formula	C₉ H₉ N₃ O
Molecular Weight	175.187
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n2c(N)c(c1ccc(O)cc1)cn2
SMILES	CACTVS	3.370	Nc1n[nH]cc1c2ccc(O)cc2
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1c2c[nH]nc2N)O
Canonical SMILES	CACTVS	3.370	Nc1n[nH]cc1c2ccc(O)cc2
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1c2c[nH]nc2N)O
InChI	InChI	1.03	InChI=1S/C9H9N3O/c10-9-8(5-11-12-9)6-1-3-7(13)4-2-6/h1-5,13H,(H3,10,11,12)
InChIKey	InChI	1.03	WRERTDQKTDJJIZ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	24841368
ChEMBL	CHEMBL3806058

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