tert-butyl 3-[fluoro-di(propan-2-yl)silyl]-2-methyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridine-4-carboxylate

C18H32FN3O2Si — CID 170516985

IUPACtert-butyl 3-[fluoro-di(propan-2-yl)silyl]-2-methyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridine-4-carboxylate
SMILESCC(C)[Si](F)(c1c2c(nn1C)CCCN2C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C18H32FN3O2Si/c1-12(2)25(19,13(3)4)16-15-14(20-21(16)8)10-9-11-22(15)17(23)24-18(5,6)7/h12-13H,9-11H2,1-8H3
InChIKeyAGRMXCDPRNEKLJ-UHFFFAOYSA-N
MW369.56 g/mol
LogP4.05
Rot. Bonds3

About tert-butyl 3-[fluoro-di(propan-2-yl)silyl]-2-methyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridine-4-carboxylate

tert-butyl 3-[fluoro-di(propan-2-yl)silyl]-2-methyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridine-4-carboxylate (PubChem CID 170516985) has the molecular formula C18H32FN3O2Si and a molecular weight of 369.56 g/mol. Its IUPAC name is tert-butyl 3-[fluoro-di(propan-2-yl)silyl]-2-methyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[fluoro-di(propan-2-yl)silyl]-2-methyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridine-4-carboxylate
PubChem CID170516985
Molecular FormulaC18H32FN3O2Si
Molecular Weight369.56 g/mol
Exact Mass369.22
IUPAC Nametert-butyl 3-[fluoro-di(propan-2-yl)silyl]-2-methyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridine-4-carboxylate
SMILESCC(C)[Si](F)(c1c2c(nn1C)CCCN2C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C18H32FN3O2Si/c1-12(2)25(19,13(3)4)16-15-14(20-21(16)8)10-9-11-22(15)17(23)24-18(5,6)7/h12-13H,9-11H2,1-8H3
InChIKeyAGRMXCDPRNEKLJ-UHFFFAOYSA-N
XLogP4.05
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.56
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[fluoro-di(propan-2-yl)silyl]-2-methyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridine-4-carboxylate?
The IUPAC name of tert-butyl 3-[fluoro-di(propan-2-yl)silyl]-2-methyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridine-4-carboxylate (CID 170516985) is tert-butyl 3-[fluoro-di(propan-2-yl)silyl]-2-methyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-[fluoro-di(propan-2-yl)silyl]-2-methyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridine-4-carboxylate?
The canonical SMILES for tert-butyl 3-[fluoro-di(propan-2-yl)silyl]-2-methyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridine-4-carboxylate is CC(C)[Si](F)(c1c2c(nn1C)CCCN2C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl 3-[fluoro-di(propan-2-yl)silyl]-2-methyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridine-4-carboxylate?
The InChIKey is AGRMXCDPRNEKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32FN3O2Si/c1-12(2)25(19,13(3)4)16-15-14(20-21(16)8)10-9-11-22(15)17(23)24-18(5,6)7/h12-13H,9-11H2,1-8H3.
What are the key properties of tert-butyl 3-[fluoro-di(propan-2-yl)silyl]-2-methyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridine-4-carboxylate?
tert-butyl 3-[fluoro-di(propan-2-yl)silyl]-2-methyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridine-4-carboxylate has a molecular weight of 369.56 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[fluoro-di(propan-2-yl)silyl]-2-methyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridine-4-carboxylate is sourced from PubChem (CID 170516985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).