tert-butyl 5-chloro-6-methoxypyrazolo[4,3-b]pyridine-1-carboxylate

C12H14ClN3O3 — CID 138962074

IUPACtert-butyl 5-chloro-6-methoxypyrazolo[4,3-b]pyridine-1-carboxylate
SMILESCOc1cc2c(cnn2C(=O)OC(C)(C)C)nc1Cl
InChIInChI=1S/C12H14ClN3O3/c1-12(2,3)19-11(17)16-8-5-9(18-4)10(13)15-7(8)6-14-16/h5-6H,1-4H3
InChIKeyPQNDIMUAHOCPSB-UHFFFAOYSA-N
MW283.72 g/mol
LogP2.88
Rot. Bonds1

About tert-butyl 5-chloro-6-methoxypyrazolo[4,3-b]pyridine-1-carboxylate

tert-butyl 5-chloro-6-methoxypyrazolo[4,3-b]pyridine-1-carboxylate (PubChem CID 138962074) has the molecular formula C12H14ClN3O3 and a molecular weight of 283.72 g/mol. Its IUPAC name is tert-butyl 5-chloro-6-methoxypyrazolo[4,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-chloro-6-methoxypyrazolo[4,3-b]pyridine-1-carboxylate
PubChem CID138962074
Molecular FormulaC12H14ClN3O3
Molecular Weight283.72 g/mol
Exact Mass283.07
IUPAC Nametert-butyl 5-chloro-6-methoxypyrazolo[4,3-b]pyridine-1-carboxylate
SMILESCOc1cc2c(cnn2C(=O)OC(C)(C)C)nc1Cl
InChIInChI=1S/C12H14ClN3O3/c1-12(2,3)19-11(17)16-8-5-9(18-4)10(13)15-7(8)6-14-16/h5-6H,1-4H3
InChIKeyPQNDIMUAHOCPSB-UHFFFAOYSA-N
XLogP2.88
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.72
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 tert-butyl 5-chloro-6-methoxypyrazolo[4,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-chloro-6-methoxypyrazolo[4,3-b]pyridine-1-carboxylate (CID 138962074) is tert-butyl 5-chloro-6-methoxypyrazolo[4,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-chloro-6-methoxypyrazolo[4,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-chloro-6-methoxypyrazolo[4,3-b]pyridine-1-carboxylate is COc1cc2c(cnn2C(=O)OC(C)(C)C)nc1Cl.
What is the InChIKey of tert-butyl 5-chloro-6-methoxypyrazolo[4,3-b]pyridine-1-carboxylate?
The InChIKey is PQNDIMUAHOCPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O3/c1-12(2,3)19-11(17)16-8-5-9(18-4)10(13)15-7(8)6-14-16/h5-6H,1-4H3.
What are the key properties of tert-butyl 5-chloro-6-methoxypyrazolo[4,3-b]pyridine-1-carboxylate?
tert-butyl 5-chloro-6-methoxypyrazolo[4,3-b]pyridine-1-carboxylate has a molecular weight of 283.72 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-chloro-6-methoxypyrazolo[4,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 138962074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).