ethyl 4-chloro-6-[(4-methoxyphenyl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

C17H16ClN3O3 — CID 123563964

IUPACethyl 4-chloro-6-[(4-methoxyphenyl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(Cc2ccc(OC)cc2)nc2[nH]ncc2c1Cl
InChIInChI=1S/C17H16ClN3O3/c1-3-24-17(22)14-13(8-10-4-6-11(23-2)7-5-10)20-16-12(15(14)18)9-19-21-16/h4-7,9H,3,8H2,1-2H3,(H,19,20,21)
InChIKeyTXVPZMRYUSRPJT-UHFFFAOYSA-N
MW345.79 g/mol
LogP3.39
Rot. Bonds5

About ethyl 4-chloro-6-[(4-methoxyphenyl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 4-chloro-6-[(4-methoxyphenyl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 123563964) has the molecular formula C17H16ClN3O3 and a molecular weight of 345.79 g/mol. Its IUPAC name is ethyl 4-chloro-6-[(4-methoxyphenyl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-6-[(4-methoxyphenyl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID123563964
Molecular FormulaC17H16ClN3O3
Molecular Weight345.79 g/mol
Exact Mass345.09
IUPAC Nameethyl 4-chloro-6-[(4-methoxyphenyl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(Cc2ccc(OC)cc2)nc2[nH]ncc2c1Cl
InChIInChI=1S/C17H16ClN3O3/c1-3-24-17(22)14-13(8-10-4-6-11(23-2)7-5-10)20-16-12(15(14)18)9-19-21-16/h4-7,9H,3,8H2,1-2H3,(H,19,20,21)
InChIKeyTXVPZMRYUSRPJT-UHFFFAOYSA-N
XLogP3.39
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-methoxy-1H-pyrazolo[5,4-b]pyridine-4-carboxylate
CID 139542716
ethyl 4-[(4-methoxyphenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 43826349
ethyl 4-(butylamino)-6-ethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 91605500
ethyl 2-bromo-4-chloro-7-methoxyquinoline-3-carboxylate
CID 139213813
ethyl 4-(cyclopropylamino)-6-ethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 91287803
ethyl 5-[(4-chlorophenyl)methyl]-1H-pyrazole-4-carboxylate
CID 75360673
ethyl 4-chloro-5-ethanimidoyl-6-[(4-methoxyphenyl)methylamino]-2-methylpyridine-3-carboxylate
CID 143804667
ethyl 4-(4-methoxycarbonylphenyl)-1H-pyrazolo[5,4-b]pyridine-6-carboxylate
CID 155684775
ethyl 6-ethyl-4-[(4-hydroxycyclohexyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 90965403
ethyl 1,3-dihydroxy-6-methoxynaphthalene-2-carboxylate
CID 11425494
ethyl 5-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxylate
CID 78358134
ethyl 5-iodo-2-[(4-methoxyphenyl)methyl]-1-methylimidazole-4-carboxylate
CID 171514554

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-6-[(4-methoxyphenyl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-chloro-6-[(4-methoxyphenyl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate (CID 123563964) is ethyl 4-chloro-6-[(4-methoxyphenyl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-chloro-6-[(4-methoxyphenyl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-chloro-6-[(4-methoxyphenyl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1c(Cc2ccc(OC)cc2)nc2[nH]ncc2c1Cl.
What is the InChIKey of ethyl 4-chloro-6-[(4-methoxyphenyl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is TXVPZMRYUSRPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3/c1-3-24-17(22)14-13(8-10-4-6-11(23-2)7-5-10)20-16-12(15(14)18)9-19-21-16/h4-7,9H,3,8H2,1-2H3,(H,19,20,21).
What are the key properties of ethyl 4-chloro-6-[(4-methoxyphenyl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 4-chloro-6-[(4-methoxyphenyl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 345.79 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-6-[(4-methoxyphenyl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 123563964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).