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

C17H16ClN3O2 — CID 1480744

IUPACethyl 4-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2-c2ccc(C)cc2)c1Cl
InChIInChI=1S/C17H16ClN3O2/c1-4-23-17(22)13-9-19-16-14(15(13)18)11(3)20-21(16)12-7-5-10(2)6-8-12/h5-9H,4H2,1-3H3
InChIKeyYUTATUXHOZIHKV-UHFFFAOYSA-N
MW329.79 g/mol
LogP3.87
Rot. Bonds3

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

ethyl 4-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 1480744) has the molecular formula C17H16ClN3O2 and a molecular weight of 329.79 g/mol. Its IUPAC name is ethyl 4-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID1480744
Molecular FormulaC17H16ClN3O2
Molecular Weight329.79 g/mol
Exact Mass329.09
IUPAC Nameethyl 4-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2-c2ccc(C)cc2)c1Cl
InChIInChI=1S/C17H16ClN3O2/c1-4-23-17(22)13-9-19-16-14(15(13)18)11(3)20-21(16)12-7-5-10(2)6-8-12/h5-9H,4H2,1-3H3
InChIKeyYUTATUXHOZIHKV-UHFFFAOYSA-N
XLogP3.87
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridine-5-carboxylate (CID 1480744) is ethyl 4-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(c(C)nn2-c2ccc(C)cc2)c1Cl.
What is the InChIKey of ethyl 4-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is YUTATUXHOZIHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2/c1-4-23-17(22)13-9-19-16-14(15(13)18)11(3)20-21(16)12-7-5-10(2)6-8-12/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 4-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 4-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 329.79 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 1480744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).