RQ1

5-[4-(1H-indol-3-yl)butoxy]-1-phenyl-1H-pyrazole-4-carboxylic acid

Created:	2020-02-20
Last modified:	2020-07-15

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1 entries where RQ1 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	0
Bond Count	52
Aromatic Bond Count	21

2D diagram of RQ1

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Chemical Component Summary
Name	5-[4-(1H-indol-3-yl)butoxy]-1-phenyl-1H-pyrazole-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)	5-[4-(1~{H}-indol-3-yl)butoxy]-1-phenyl-pyrazole-4-carboxylic acid
Formula	C₂₂ H₂₁ N₃ O₃
Molecular Weight	375.42
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cccc(c1)n2c(c(C(O)=O)cn2)OCCCCc4c3ccccc3nc4
SMILES	CACTVS	3.385	OC(=O)c1cnn(c2ccccc2)c1OCCCCc3c[nH]c4ccccc34
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)n2c(c(cn2)C(=O)O)OCCCCc3c[nH]c4c3cccc4
Canonical SMILES	CACTVS	3.385	OC(=O)c1cnn(c2ccccc2)c1OCCCCc3c[nH]c4ccccc34
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)n2c(c(cn2)C(=O)O)OCCCCc3c[nH]c4c3cccc4
InChI	InChI	1.03	InChI=1S/C22H21N3O3/c26-22(27)19-15-24-25(17-9-2-1-3-10-17)21(19)28-13-7-6-8-16-14-23-20-12-5-4-11-18(16)20/h1-5,9-12,14-15,23H,6-8,13H2,(H,26,27)
InChIKey	InChI	1.03	AETXYNJTNADCGV-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	146675157

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