ethyl 1'-oxo-6-propylspiro[1,5-dihydropyrazolo[5,4-b]pyridine-4,3'-2H-1-benzothiophene]-5-carboxylate

C19H21N3O3S — CID 90840633

IUPACethyl 1'-oxo-6-propylspiro[1,5-dihydropyrazolo[5,4-b]pyridine-4,3'-2H-1-benzothiophene]-5-carboxylate
SMILESCCCC1=Nc2[nH]ncc2C2(CS(=O)c3ccccc32)C1C(=O)OCC
InChIInChI=1S/C19H21N3O3S/c1-3-7-14-16(18(23)25-4-2)19(13-10-20-22-17(13)21-14)11-26(24)15-9-6-5-8-12(15)19/h5-6,8-10,16H,3-4,7,11H2,1-2H3,(H,20,22)
InChIKeyNGYJIFFERAGWOO-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.88
Rot. Bonds4

About ethyl 1'-oxo-6-propylspiro[1,5-dihydropyrazolo[5,4-b]pyridine-4,3'-2H-1-benzothiophene]-5-carboxylate

ethyl 1'-oxo-6-propylspiro[1,5-dihydropyrazolo[5,4-b]pyridine-4,3'-2H-1-benzothiophene]-5-carboxylate (PubChem CID 90840633) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is ethyl 1'-oxo-6-propylspiro[1,5-dihydropyrazolo[5,4-b]pyridine-4,3'-2H-1-benzothiophene]-5-carboxylate.

Molecular Properties

Compound Nameethyl 1'-oxo-6-propylspiro[1,5-dihydropyrazolo[5,4-b]pyridine-4,3'-2H-1-benzothiophene]-5-carboxylate
PubChem CID90840633
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Nameethyl 1'-oxo-6-propylspiro[1,5-dihydropyrazolo[5,4-b]pyridine-4,3'-2H-1-benzothiophene]-5-carboxylate
SMILESCCCC1=Nc2[nH]ncc2C2(CS(=O)c3ccccc32)C1C(=O)OCC
InChIInChI=1S/C19H21N3O3S/c1-3-7-14-16(18(23)25-4-2)19(13-10-20-22-17(13)21-14)11-26(24)15-9-6-5-8-12(15)19/h5-6,8-10,16H,3-4,7,11H2,1-2H3,(H,20,22)
InChIKeyNGYJIFFERAGWOO-UHFFFAOYSA-N
XLogP2.88
TPSA84.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 1'-oxo-6-propylspiro[1,5-dihydropyrazolo[5,4-b]pyridine-4,3'-2H-1-benzothiophene]-5-carboxylate with MolForge

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Related Compounds

ethyl 4-(2-ethylphenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 91245570
ethyl 4-(2-fluorophenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 91273068
ethyl 4-(2,6-dichlorophenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 90809353
ethyl 4-(2-nitrophenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 90999871
ethyl 4-(3-fluoro-2-methylphenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 90752793
ethyl 4-(2,5-dimethoxyphenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 91206556
ethyl 6-propyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 90986540
ethyl 4-(2-chlorophenyl)-6-formyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 91388299
ethyl 4-(3-chlorophenyl)-6-(trifluoromethyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 91305632
ethyl 2-hydroxy-2-(1H-indazol-7-yl)acetate
CID 117313880
ethyl (4R)-2-ethyl-4-(2-iodophenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6961201
4-(2-chlorophenyl)-5-nitro-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine
CID 90732303

Frequently Asked Questions

What is the IUPAC name of ethyl 1'-oxo-6-propylspiro[1,5-dihydropyrazolo[5,4-b]pyridine-4,3'-2H-1-benzothiophene]-5-carboxylate?
The IUPAC name of ethyl 1'-oxo-6-propylspiro[1,5-dihydropyrazolo[5,4-b]pyridine-4,3'-2H-1-benzothiophene]-5-carboxylate (CID 90840633) is ethyl 1'-oxo-6-propylspiro[1,5-dihydropyrazolo[5,4-b]pyridine-4,3'-2H-1-benzothiophene]-5-carboxylate.
What is the SMILES notation for ethyl 1'-oxo-6-propylspiro[1,5-dihydropyrazolo[5,4-b]pyridine-4,3'-2H-1-benzothiophene]-5-carboxylate?
The canonical SMILES for ethyl 1'-oxo-6-propylspiro[1,5-dihydropyrazolo[5,4-b]pyridine-4,3'-2H-1-benzothiophene]-5-carboxylate is CCCC1=Nc2[nH]ncc2C2(CS(=O)c3ccccc32)C1C(=O)OCC.
What is the InChIKey of ethyl 1'-oxo-6-propylspiro[1,5-dihydropyrazolo[5,4-b]pyridine-4,3'-2H-1-benzothiophene]-5-carboxylate?
The InChIKey is NGYJIFFERAGWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-3-7-14-16(18(23)25-4-2)19(13-10-20-22-17(13)21-14)11-26(24)15-9-6-5-8-12(15)19/h5-6,8-10,16H,3-4,7,11H2,1-2H3,(H,20,22).
What are the key properties of ethyl 1'-oxo-6-propylspiro[1,5-dihydropyrazolo[5,4-b]pyridine-4,3'-2H-1-benzothiophene]-5-carboxylate?
ethyl 1'-oxo-6-propylspiro[1,5-dihydropyrazolo[5,4-b]pyridine-4,3'-2H-1-benzothiophene]-5-carboxylate has a molecular weight of 371.46 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1'-oxo-6-propylspiro[1,5-dihydropyrazolo[5,4-b]pyridine-4,3'-2H-1-benzothiophene]-5-carboxylate is sourced from PubChem (CID 90840633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).