ethyl 1-(2-cyanoethyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate

C21H20N4O4 — CID 2421766

IUPACethyl 1-(2-cyanoethyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc3c(c2)OCCO3)nc2c1c(C)nn2CCC#N
InChIInChI=1S/C21H20N4O4/c1-3-27-21(26)15-12-16(14-5-6-17-18(11-14)29-10-9-28-17)23-20-19(15)13(2)24-25(20)8-4-7-22/h5-6,11-12H,3-4,8-10H2,1-2H3
InChIKeySYJXSLUBRLRMKP-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.27
Rot. Bonds5

About ethyl 1-(2-cyanoethyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate

ethyl 1-(2-cyanoethyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 2421766) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is ethyl 1-(2-cyanoethyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-cyanoethyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate
PubChem CID2421766
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Nameethyl 1-(2-cyanoethyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc3c(c2)OCCO3)nc2c1c(C)nn2CCC#N
InChIInChI=1S/C21H20N4O4/c1-3-27-21(26)15-12-16(14-5-6-17-18(11-14)29-10-9-28-17)23-20-19(15)13(2)24-25(20)8-4-7-22/h5-6,11-12H,3-4,8-10H2,1-2H3
InChIKeySYJXSLUBRLRMKP-UHFFFAOYSA-N
XLogP3.27
TPSA99.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 1-(2-cyanoethyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate with MolForge

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Related Compounds

6-[4-(Benzyloxy)phenyl]-1-(Pyridin-4-Ylmethyl)-1h-Pyrazolo[3,4-B]pyridine-4-Carboxylic Acid
CID 60196212
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 6619702
Methyl 5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 1124532
3-(4-methoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 16018592
1H-Pyrazolo[3,4-b]pyridine-4-carboxaMide, 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1,2-dihydro-4,6-diMethyl-2-oxo-3-pyridinyl)Methyl]-1-(1-Methylethyl)-
CID 16598922
3-[7-(3''-Cyclopropylmethoxy-4''-difluoromethoxyphenyl)-pyrazolo[1,5-a]pyrimidin-2-yl]-benzoic acid
CID 24774929
Propan-2-yl 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]benzoate
CID 24774930
3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 24905172
Methyl 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]benzoate
CID 46232194
CFTR activator 1
CID 163264127
6-(4-Methoxyphenyl)-3-methyl-1-pyridin-2-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 2088728
Ethyl 2-[3-(3,4-dimethoxyphenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate
CID 2990245

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-cyanoethyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of ethyl 1-(2-cyanoethyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate (CID 2421766) is ethyl 1-(2-cyanoethyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-cyanoethyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for ethyl 1-(2-cyanoethyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate is CCOC(=O)c1cc(-c2ccc3c(c2)OCCO3)nc2c1c(C)nn2CCC#N.
What is the InChIKey of ethyl 1-(2-cyanoethyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is SYJXSLUBRLRMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-3-27-21(26)15-12-16(14-5-6-17-18(11-14)29-10-9-28-17)23-20-19(15)13(2)24-25(20)8-4-7-22/h5-6,11-12H,3-4,8-10H2,1-2H3.
What are the key properties of ethyl 1-(2-cyanoethyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate?
ethyl 1-(2-cyanoethyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 392.42 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-cyanoethyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 2421766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).