tert-butyl 4-aminooxy-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate

C12H20N4O3 — CID 86694002

IUPACtert-butyl 4-aminooxy-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCn1ncc2c1CN(C(=O)OC(C)(C)C)CC2ON
InChIInChI=1S/C12H20N4O3/c1-12(2,3)18-11(17)16-6-9-8(5-14-15(9)4)10(7-16)19-13/h5,10H,6-7,13H2,1-4H3
InChIKeyFAIUGHGKRGVWEL-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.10
Rot. Bonds1

About tert-butyl 4-aminooxy-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate

tert-butyl 4-aminooxy-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate (PubChem CID 86694002) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is tert-butyl 4-aminooxy-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-aminooxy-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
PubChem CID86694002
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Nametert-butyl 4-aminooxy-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCn1ncc2c1CN(C(=O)OC(C)(C)C)CC2ON
InChIInChI=1S/C12H20N4O3/c1-12(2,3)18-11(17)16-6-9-8(5-14-15(9)4)10(7-16)19-13/h5,10H,6-7,13H2,1-4H3
InChIKeyFAIUGHGKRGVWEL-UHFFFAOYSA-N
XLogP1.10
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-aminooxy-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 4-aminooxy-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate (CID 86694002) is tert-butyl 4-aminooxy-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 4-aminooxy-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 4-aminooxy-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate is Cn1ncc2c1CN(C(=O)OC(C)(C)C)CC2ON.
What is the InChIKey of tert-butyl 4-aminooxy-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The InChIKey is FAIUGHGKRGVWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-12(2,3)18-11(17)16-6-9-8(5-14-15(9)4)10(7-16)19-13/h5,10H,6-7,13H2,1-4H3.
What are the key properties of tert-butyl 4-aminooxy-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
tert-butyl 4-aminooxy-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate has a molecular weight of 268.32 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-aminooxy-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 86694002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).