ethyl 4-(hydroxymethyl)-3-(2-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-6-carboxylate

C17H17N3O3 — CID 126752496

IUPACethyl 4-(hydroxymethyl)-3-(2-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc(CO)c2c(-c3ccccc3C)[nH]nc2n1
InChIInChI=1S/C17H17N3O3/c1-3-23-17(22)13-8-11(9-21)14-15(19-20-16(14)18-13)12-7-5-4-6-10(12)2/h4-8,21H,3,9H2,1-2H3,(H,18,19,20)
InChIKeyPGQBADMGJUBTIK-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.60
Rot. Bonds4

About ethyl 4-(hydroxymethyl)-3-(2-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-6-carboxylate

ethyl 4-(hydroxymethyl)-3-(2-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-6-carboxylate (PubChem CID 126752496) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is ethyl 4-(hydroxymethyl)-3-(2-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(hydroxymethyl)-3-(2-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-6-carboxylate
PubChem CID126752496
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Nameethyl 4-(hydroxymethyl)-3-(2-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc(CO)c2c(-c3ccccc3C)[nH]nc2n1
InChIInChI=1S/C17H17N3O3/c1-3-23-17(22)13-8-11(9-21)14-15(19-20-16(14)18-13)12-7-5-4-6-10(12)2/h4-8,21H,3,9H2,1-2H3,(H,18,19,20)
InChIKeyPGQBADMGJUBTIK-UHFFFAOYSA-N
XLogP2.60
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(hydroxymethyl)-3-(2-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-6-carboxylate?
The IUPAC name of ethyl 4-(hydroxymethyl)-3-(2-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-6-carboxylate (CID 126752496) is ethyl 4-(hydroxymethyl)-3-(2-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 4-(hydroxymethyl)-3-(2-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 4-(hydroxymethyl)-3-(2-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-6-carboxylate is CCOC(=O)c1cc(CO)c2c(-c3ccccc3C)[nH]nc2n1.
What is the InChIKey of ethyl 4-(hydroxymethyl)-3-(2-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-6-carboxylate?
The InChIKey is PGQBADMGJUBTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-3-23-17(22)13-8-11(9-21)14-15(19-20-16(14)18-13)12-7-5-4-6-10(12)2/h4-8,21H,3,9H2,1-2H3,(H,18,19,20).
What are the key properties of ethyl 4-(hydroxymethyl)-3-(2-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-6-carboxylate?
ethyl 4-(hydroxymethyl)-3-(2-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-6-carboxylate has a molecular weight of 311.34 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(hydroxymethyl)-3-(2-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126752496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).