YXF

4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline

Created:	2023-03-03
Last modified:	2023-04-26

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1 entries where YXF is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	30
Chiral Atom Count	0
Bond Count	31
Aromatic Bond Count	11

2D diagram of YXF

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Chemical Component Summary
Name	4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
Systematic Name (OpenEye OEToolkits)	4-(3-ethyl-5-methyl-pyrazol-1-yl)aniline
Formula	C₁₂ H₁₅ N₃
Molecular Weight	201.268
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Nc1ccc(cc1)n1nc(cc1C)CC
SMILES	CACTVS	3.385	CCc1cc(C)n(n1)c2ccc(N)cc2
SMILES	OpenEye OEToolkits	2.0.7	CCc1cc(n(n1)c2ccc(cc2)N)C
Canonical SMILES	CACTVS	3.385	CCc1cc(C)n(n1)c2ccc(N)cc2
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCc1cc(n(n1)c2ccc(cc2)N)C
InChI	InChI	1.06	InChI=1S/C12H15N3/c1-3-11-8-9(2)15(14-11)12-6-4-10(13)5-7-12/h4-8H,3,13H2,1-2H3
InChIKey	InChI	1.06	IFKTZSUEBRONFH-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	168007538

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.