ethyl 6-chloro-1H-pyrazolo[5,4-b]pyridine-4-carboxylate

C9H8ClN3O2 — CID 86678157

IUPACethyl 6-chloro-1H-pyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(Cl)nc2[nH]ncc12
InChIInChI=1S/C9H8ClN3O2/c1-2-15-9(14)5-3-7(10)12-8-6(5)4-11-13-8/h3-4H,2H2,1H3,(H,11,12,13)
InChIKeyBHOSGXRYZJHZJD-UHFFFAOYSA-N
MW225.63 g/mol
LogP1.79
Rot. Bonds2

About ethyl 6-chloro-1H-pyrazolo[5,4-b]pyridine-4-carboxylate

ethyl 6-chloro-1H-pyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 86678157) has the molecular formula C9H8ClN3O2 and a molecular weight of 225.63 g/mol. Its IUPAC name is ethyl 6-chloro-1H-pyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-1H-pyrazolo[5,4-b]pyridine-4-carboxylate
PubChem CID86678157
Molecular FormulaC9H8ClN3O2
Molecular Weight225.63 g/mol
Exact Mass225.03
IUPAC Nameethyl 6-chloro-1H-pyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(Cl)nc2[nH]ncc12
InChIInChI=1S/C9H8ClN3O2/c1-2-15-9(14)5-3-7(10)12-8-6(5)4-11-13-8/h3-4H,2H2,1H3,(H,11,12,13)
InChIKeyBHOSGXRYZJHZJD-UHFFFAOYSA-N
XLogP1.79
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.63
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethyl 6-chloro-1H-pyrazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of ethyl 6-chloro-1H-pyrazolo[5,4-b]pyridine-4-carboxylate (CID 86678157) is ethyl 6-chloro-1H-pyrazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 6-chloro-1H-pyrazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for ethyl 6-chloro-1H-pyrazolo[5,4-b]pyridine-4-carboxylate is CCOC(=O)c1cc(Cl)nc2[nH]ncc12.
What is the InChIKey of ethyl 6-chloro-1H-pyrazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is BHOSGXRYZJHZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O2/c1-2-15-9(14)5-3-7(10)12-8-6(5)4-11-13-8/h3-4H,2H2,1H3,(H,11,12,13).
What are the key properties of ethyl 6-chloro-1H-pyrazolo[5,4-b]pyridine-4-carboxylate?
ethyl 6-chloro-1H-pyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 225.63 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-1H-pyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 86678157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).