tert-butyl 3-[ditert-butyl(fluoro)silyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C20H36FN3O2Si — CID 170516973

IUPACtert-butyl 3-[ditert-butyl(fluoro)silyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCn1nc2c(c1[Si](F)(C(C)(C)C)C(C)(C)C)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C20H36FN3O2Si/c1-18(2,3)26-17(25)24-12-11-15-14(13-24)16(23(10)22-15)27(21,19(4,5)6)20(7,8)9/h11-13H2,1-10H3
InChIKeyWLWSZFXFYDHBRO-UHFFFAOYSA-N
MW397.61 g/mol
LogP4.44
Rot. Bonds1

About tert-butyl 3-[ditert-butyl(fluoro)silyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 3-[ditert-butyl(fluoro)silyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 170516973) has the molecular formula C20H36FN3O2Si and a molecular weight of 397.61 g/mol. Its IUPAC name is tert-butyl 3-[ditert-butyl(fluoro)silyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[ditert-butyl(fluoro)silyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID170516973
Molecular FormulaC20H36FN3O2Si
Molecular Weight397.61 g/mol
Exact Mass397.26
IUPAC Nametert-butyl 3-[ditert-butyl(fluoro)silyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCn1nc2c(c1[Si](F)(C(C)(C)C)C(C)(C)C)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C20H36FN3O2Si/c1-18(2,3)26-17(25)24-12-11-15-14(13-24)16(23(10)22-15)27(21,19(4,5)6)20(7,8)9/h11-13H2,1-10H3
InChIKeyWLWSZFXFYDHBRO-UHFFFAOYSA-N
XLogP4.44
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.61
LogP ≤ 54.44
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-[ditert-butyl(fluoro)silyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-[ditert-butyl(fluoro)silyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 170516973) is tert-butyl 3-[ditert-butyl(fluoro)silyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-[ditert-butyl(fluoro)silyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-[ditert-butyl(fluoro)silyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is Cn1nc2c(c1[Si](F)(C(C)(C)C)C(C)(C)C)CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 3-[ditert-butyl(fluoro)silyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is WLWSZFXFYDHBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36FN3O2Si/c1-18(2,3)26-17(25)24-12-11-15-14(13-24)16(23(10)22-15)27(21,19(4,5)6)20(7,8)9/h11-13H2,1-10H3.
What are the key properties of tert-butyl 3-[ditert-butyl(fluoro)silyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 3-[ditert-butyl(fluoro)silyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 397.61 g/mol, XLogP of 4.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[ditert-butyl(fluoro)silyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 170516973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).