A1CDS

2-(5-amino-3-phenyl-1H-pyrazol-1-yl)ethan-1-ol

Created:	2025-05-21
Last modified:	2025-11-12

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1 entries where A1CDS is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	28
Chiral Atom Count	0
Bond Count	29
Aromatic Bond Count	11

2D diagram of A1CDS

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Chemical Component Summary
Name	2-(5-amino-3-phenyl-1H-pyrazol-1-yl)ethan-1-ol
Systematic Name (OpenEye OEToolkits)	2-(5-azanyl-3-phenyl-pyrazol-1-yl)ethanol
Formula	C₁₁ H₁₃ N₃ O
Molecular Weight	203.24
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OCCn1nc(cc1N)c1ccccc1
SMILES	CACTVS	3.385	Nc1cc(nn1CCO)c2ccccc2
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)c2cc(n(n2)CCO)N
Canonical SMILES	CACTVS	3.385	Nc1cc(nn1CCO)c2ccccc2
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)c2cc(n(n2)CCO)N
InChI	InChI	1.06	InChI=1S/C11H13N3O/c12-11-8-10(13-14(11)6-7-15)9-4-2-1-3-5-9/h1-5,8,15H,6-7,12H2
InChIKey	InChI	1.06	VWHSJZHUWWEFAC-UHFFFAOYSA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.