methyl 6-chloro-1-methylpyrazolo[3,4-b]pyridine-5-carboxylate

C9H8ClN3O2 — CID 131298296

IUPACmethyl 6-chloro-1-methylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCOC(=O)c1cc2cnn(C)c2nc1Cl
InChIInChI=1S/C9H8ClN3O2/c1-13-8-5(4-11-13)3-6(7(10)12-8)9(14)15-2/h3-4H,1-2H3
InChIKeyKFZQHTVRVQOEIO-UHFFFAOYSA-N
MW225.64 g/mol
LogP1.41
Rot. Bonds1

About methyl 6-chloro-1-methylpyrazolo[3,4-b]pyridine-5-carboxylate

methyl 6-chloro-1-methylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 131298296) has the molecular formula C9H8ClN3O2 and a molecular weight of 225.64 g/mol. Its IUPAC name is methyl 6-chloro-1-methylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-1-methylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID131298296
Molecular FormulaC9H8ClN3O2
Molecular Weight225.64 g/mol
Exact Mass225.03
IUPAC Namemethyl 6-chloro-1-methylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCOC(=O)c1cc2cnn(C)c2nc1Cl
InChIInChI=1S/C9H8ClN3O2/c1-13-8-5(4-11-13)3-6(7(10)12-8)9(14)15-2/h3-4H,1-2H3
InChIKeyKFZQHTVRVQOEIO-UHFFFAOYSA-N
XLogP1.41
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.64
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-1-methylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of methyl 6-chloro-1-methylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 131298296) is methyl 6-chloro-1-methylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 6-chloro-1-methylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 6-chloro-1-methylpyrazolo[3,4-b]pyridine-5-carboxylate is COC(=O)c1cc2cnn(C)c2nc1Cl.
What is the InChIKey of methyl 6-chloro-1-methylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is KFZQHTVRVQOEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O2/c1-13-8-5(4-11-13)3-6(7(10)12-8)9(14)15-2/h3-4H,1-2H3.
What are the key properties of methyl 6-chloro-1-methylpyrazolo[3,4-b]pyridine-5-carboxylate?
methyl 6-chloro-1-methylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 225.64 g/mol, XLogP of 1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-1-methylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 131298296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).