tert-butyl 3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,1-difluoropent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

C33H43F2N3O3Si — CID 155727997

IUPACtert-butyl 3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,1-difluoropent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESC=C(CCC(F)(F)c1n[nH]c2c1CN(C(=O)OC(C)(C)C)CC2)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H43F2N3O3Si/c1-24(23-40-42(32(5,6)7,25-14-10-8-11-15-25)26-16-12-9-13-17-26)18-20-33(34,35)29-27-22-38(21-19-28(27)36-37-29)30(39)41-31(2,3)4/h8-17H,1,18-23H2,2-7H3,(H,36,37)
InChIKeyLGABEKHZCROYOC-UHFFFAOYSA-N
MW595.81 g/mol
LogP6.71
Rot. Bonds9

About tert-butyl 3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,1-difluoropent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,1-difluoropent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 155727997) has the molecular formula C33H43F2N3O3Si and a molecular weight of 595.81 g/mol. Its IUPAC name is tert-butyl 3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,1-difluoropent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,1-difluoropent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID155727997
Molecular FormulaC33H43F2N3O3Si
Molecular Weight595.81 g/mol
Exact Mass595.30
IUPAC Nametert-butyl 3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,1-difluoropent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESC=C(CCC(F)(F)c1n[nH]c2c1CN(C(=O)OC(C)(C)C)CC2)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H43F2N3O3Si/c1-24(23-40-42(32(5,6)7,25-14-10-8-11-15-25)26-16-12-9-13-17-26)18-20-33(34,35)29-27-22-38(21-19-28(27)36-37-29)30(39)41-31(2,3)4/h8-17H,1,18-23H2,2-7H3,(H,36,37)
InChIKeyLGABEKHZCROYOC-UHFFFAOYSA-N
XLogP6.71
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.81
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,1-difluoropent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,1-difluoropent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (CID 155727997) is tert-butyl 3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,1-difluoropent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,1-difluoropent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,1-difluoropent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is C=C(CCC(F)(F)c1n[nH]c2c1CN(C(=O)OC(C)(C)C)CC2)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl 3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,1-difluoropent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is LGABEKHZCROYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43F2N3O3Si/c1-24(23-40-42(32(5,6)7,25-14-10-8-11-15-25)26-16-12-9-13-17-26)18-20-33(34,35)29-27-22-38(21-19-28(27)36-37-29)30(39)41-31(2,3)4/h8-17H,1,18-23H2,2-7H3,(H,36,37).
What are the key properties of tert-butyl 3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,1-difluoropent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,1-difluoropent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 595.81 g/mol, XLogP of 6.71, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,1-difluoropent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 155727997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).