ethyl 6-propyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate

C22H27N3O3 — CID 90986540

IUPACethyl 6-propyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCCCC1=Nc2[nH]ncc2C(c2cccc3c2OCCCC3)C1C(=O)OCC
InChIInChI=1S/C22H27N3O3/c1-3-8-17-19(22(26)27-4-2)18(16-13-23-25-21(16)24-17)15-11-7-10-14-9-5-6-12-28-20(14)15/h7,10-11,13,18-19H,3-6,8-9,12H2,1-2H3,(H,23,25)
InChIKeyVTBUQWDWIHUEFK-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.32
Rot. Bonds5

About ethyl 6-propyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate

ethyl 6-propyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate (PubChem CID 90986540) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is ethyl 6-propyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-propyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
PubChem CID90986540
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Nameethyl 6-propyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCCCC1=Nc2[nH]ncc2C(c2cccc3c2OCCCC3)C1C(=O)OCC
InChIInChI=1S/C22H27N3O3/c1-3-8-17-19(22(26)27-4-2)18(16-13-23-25-21(16)24-17)15-11-7-10-14-9-5-6-12-28-20(14)15/h7,10-11,13,18-19H,3-6,8-9,12H2,1-2H3,(H,23,25)
InChIKeyVTBUQWDWIHUEFK-UHFFFAOYSA-N
XLogP4.32
TPSA76.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 6-propyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-(2-ethylphenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 91245570
ethyl 4-(3-fluoro-2-methylphenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 90752793
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-(2,5-dimethoxyphenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 91206556
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 4-(2-chlorophenyl)-3-methyl-6-propyl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 91391062
ethyl (4R)-2-ethyl-4-(2-iodophenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6961201
ethyl 9-fluoro-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylate
CID 82243513
ethyl 9-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylate
CID 82252135

Frequently Asked Questions

What is the IUPAC name of ethyl 6-propyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate?
The IUPAC name of 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) is ethyl 6-propyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 6-propyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 6-propyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate is CCCC1=Nc2[nH]ncc2C(c2cccc3c2OCCCC3)C1C(=O)OCC.
What is the InChIKey of ethyl 6-propyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate?
The InChIKey is VTBUQWDWIHUEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-3-8-17-19(22(26)27-4-2)18(16-13-23-25-21(16)24-17)15-11-7-10-14-9-5-6-12-28-20(14)15/h7,10-11,13,18-19H,3-6,8-9,12H2,1-2H3,(H,23,25).
What are the key properties of ethyl 6-propyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate?
ethyl 6-propyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate has a molecular weight of 381.48 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-propyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 90986540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).