1TM

4,4'-(3-amino-1H-pyrazole-4,5-diyl)diphenol

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

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1 entries where 1TM is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	33
Chiral Atom Count	0
Bond Count	35
Aromatic Bond Count	17

2D diagram of 1TM

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Chemical Component Summary
Name	4,4'-(3-amino-1H-pyrazole-4,5-diyl)diphenol
Systematic Name (OpenEye OEToolkits)	4-[3-azanyl-5-(4-hydroxyphenyl)-1H-pyrazol-4-yl]phenol
Formula	C₁₅ H₁₃ N₃ O₂
Molecular Weight	267.283
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc3ccc(c2c(c1ccc(O)cc1)c(nn2)N)cc3
SMILES	CACTVS	3.370	Nc1n[nH]c(c2ccc(O)cc2)c1c3ccc(O)cc3
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1c2c([nH]nc2N)c3ccc(cc3)O)O
Canonical SMILES	CACTVS	3.370	Nc1n[nH]c(c2ccc(O)cc2)c1c3ccc(O)cc3
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1c2c([nH]nc2N)c3ccc(cc3)O)O
InChI	InChI	1.03	InChI=1S/C15H13N3O2/c16-15-13(9-1-5-11(19)6-2-9)14(17-18-15)10-3-7-12(20)8-4-10/h1-8,19-20H,(H3,16,17,18)
InChIKey	InChI	1.03	SDULBSMUWSNMKJ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	135566830
ChEMBL	CHEMBL3805438

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