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

C17H17ClN4O2 — CID 122458934

IUPACethyl 4-chloro-3-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2Cc2ccc(C)nc2)c1Cl
InChIInChI=1S/C17H17ClN4O2/c1-4-24-17(23)13-8-20-16-14(15(13)18)11(3)21-22(16)9-12-6-5-10(2)19-7-12/h5-8H,4,9H2,1-3H3
InChIKeyPALXFJIRYSGZSD-UHFFFAOYSA-N
MW344.80 g/mol
LogP3.32
Rot. Bonds4

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

ethyl 4-chloro-3-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 122458934) has the molecular formula C17H17ClN4O2 and a molecular weight of 344.80 g/mol. Its IUPAC name is ethyl 4-chloro-3-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-3-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID122458934
Molecular FormulaC17H17ClN4O2
Molecular Weight344.80 g/mol
Exact Mass344.10
IUPAC Nameethyl 4-chloro-3-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2Cc2ccc(C)nc2)c1Cl
InChIInChI=1S/C17H17ClN4O2/c1-4-24-17(23)13-8-20-16-14(15(13)18)11(3)21-22(16)9-12-6-5-10(2)19-7-12/h5-8H,4,9H2,1-3H3
InChIKeyPALXFJIRYSGZSD-UHFFFAOYSA-N
XLogP3.32
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-3-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-chloro-3-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylate (CID 122458934) is ethyl 4-chloro-3-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-chloro-3-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-chloro-3-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(c(C)nn2Cc2ccc(C)nc2)c1Cl.
What is the InChIKey of ethyl 4-chloro-3-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is PALXFJIRYSGZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O2/c1-4-24-17(23)13-8-20-16-14(15(13)18)11(3)21-22(16)9-12-6-5-10(2)19-7-12/h5-8H,4,9H2,1-3H3.
What are the key properties of ethyl 4-chloro-3-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 4-chloro-3-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 344.80 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-3-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 122458934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).