2D3

METHYL 3-ISOXAZOL-5-YL-5-METHYL-1H-PYRAZOLE-4-CARBOXYLATE

Created:	2011-03-25
Last modified:	2011-06-04

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1 entries where 2D3 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	24
Chiral Atom Count	0
Bond Count	25
Aromatic Bond Count	11

2D diagram of 2D3

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Chemical Component Summary
Name	METHYL 3-ISOXAZOL-5-YL-5-METHYL-1H-PYRAZOLE-4-CARBOXYLATE
Systematic Name (OpenEye OEToolkits)	methyl 5-methyl-3-(1,2-oxazol-5-yl)-1H-pyrazole-4-carboxylate
Formula	C₉ H₉ N₃ O₃
Molecular Weight	207.186
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC)c2c(nnc2c1oncc1)C
SMILES	CACTVS	3.370	COC(=O)c1c(C)[nH]nc1c2oncc2
SMILES	OpenEye OEToolkits	1.7.0	Cc1c(c(n[nH]1)c2ccno2)C(=O)OC
Canonical SMILES	CACTVS	3.370	COC(=O)c1c(C)[nH]nc1c2oncc2
Canonical SMILES	OpenEye OEToolkits	1.7.0	Cc1c(c(n[nH]1)c2ccno2)C(=O)OC
InChI	InChI	1.03	InChI=1S/C9H9N3O3/c1-5-7(9(13)14-2)8(12-11-5)6-3-4-10-15-6/h3-4H,1-2H3,(H,11,12)
InChIKey	InChI	1.03	ATKIWUMRVKGZOO-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	2744660

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