4ZF

(5E)-5-(3H-indol-3-ylidene)-2,5-dihydro-1H-pyrazole-3-carboxylic acid

Created:	2015-07-01
Last modified:	2016-08-10

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1 entries where 4ZF is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	26
Chiral Atom Count	0
Bond Count	28
Aromatic Bond Count	6

2D diagram of 4ZF

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Chemical Component Summary
Name	(5E)-5-(3H-indol-3-ylidene)-2,5-dihydro-1H-pyrazole-3-carboxylic acid
Systematic Name (OpenEye OEToolkits)	(5E)-5-indol-3-ylidene-1,2-dihydropyrazole-3-carboxylic acid
Formula	C₁₂ H₉ N₃ O₂
Molecular Weight	227.219
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C=2\C(c1c(cccc1)N=2)=C3/C=C(C(=O)O)NN3
SMILES	CACTVS	3.385	OC(=O)C1=CC(NN1)=C2C=Nc3ccccc23
SMILES	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)C(=C3C=C(NN3)C(=O)O)C=N2
Canonical SMILES	CACTVS	3.385	OC(=O)C1=C\C(NN1)=C2/C=Nc3ccccc23
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)/C(=C\3/C=C(NN3)C(=O)O)/C=N2
InChI	InChI	1.03	InChI=1S/C12H9N3O2/c16-12(17)11-5-10(14-15-11)8-6-13-9-4-2-1-3-7(8)9/h1-6,14-15H,(H,16,17)/b10-8-
InChIKey	InChI	1.03	NYULOUAUQQHVOB-NTMALXAHSA-N

Related Resource References

Resource Name	Reference
PubChem	12438155

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