methyl 2-heptan-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate

C15H21N3O2 — CID 175951880

IUPACmethyl 2-heptan-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCCC(CCC)n1cc2cc(C(=O)OC)cnc2n1
InChIInChI=1S/C15H21N3O2/c1-4-6-13(7-5-2)18-10-12-8-11(15(19)20-3)9-16-14(12)17-18/h8-10,13H,4-7H2,1-3H3
InChIKeyCOBCDXGQSJVLJW-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.36
Rot. Bonds6

About methyl 2-heptan-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate

methyl 2-heptan-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 175951880) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl 2-heptan-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-heptan-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID175951880
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Namemethyl 2-heptan-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCCC(CCC)n1cc2cc(C(=O)OC)cnc2n1
InChIInChI=1S/C15H21N3O2/c1-4-6-13(7-5-2)18-10-12-8-11(15(19)20-3)9-16-14(12)17-18/h8-10,13H,4-7H2,1-3H3
InChIKeyCOBCDXGQSJVLJW-UHFFFAOYSA-N
XLogP3.36
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-heptan-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of methyl 2-heptan-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 175951880) is methyl 2-heptan-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 2-heptan-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 2-heptan-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate is CCCC(CCC)n1cc2cc(C(=O)OC)cnc2n1.
What is the InChIKey of methyl 2-heptan-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is COBCDXGQSJVLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-4-6-13(7-5-2)18-10-12-8-11(15(19)20-3)9-16-14(12)17-18/h8-10,13H,4-7H2,1-3H3.
What are the key properties of methyl 2-heptan-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
methyl 2-heptan-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-heptan-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 175951880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).