4-[(4-methylphenyl)methyl]-2-[3-pyridin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-2-azabicyclo[3.1.0]hexan-3-one

C27H34N4O2Si — CID 171795622

IUPAC4-[(4-methylphenyl)methyl]-2-[3-pyridin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-2-azabicyclo[3.1.0]hexan-3-one
SMILESCc1ccc(CC2C(=O)N(c3cc(-c4ccncc4)nn3COCC[Si](C)(C)C)C3CC23)cc1
InChIInChI=1S/C27H34N4O2Si/c1-19-5-7-20(8-6-19)15-23-22-16-25(22)31(27(23)32)26-17-24(21-9-11-28-12-10-21)29-30(26)18-33-13-14-34(2,3)4/h5-12,17,22-23,25H,13-16,18H2,1-4H3
InChIKeyRGWLIEBQMKVCSP-UHFFFAOYSA-N
MW474.68 g/mol
LogP5.16
Rot. Bonds9

About 4-[(4-methylphenyl)methyl]-2-[3-pyridin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-2-azabicyclo[3.1.0]hexan-3-one

4-[(4-methylphenyl)methyl]-2-[3-pyridin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-2-azabicyclo[3.1.0]hexan-3-one (PubChem CID 171795622) has the molecular formula C27H34N4O2Si and a molecular weight of 474.68 g/mol. Its IUPAC name is 4-[(4-methylphenyl)methyl]-2-[3-pyridin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-2-azabicyclo[3.1.0]hexan-3-one.

Molecular Properties

Compound Name4-[(4-methylphenyl)methyl]-2-[3-pyridin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-2-azabicyclo[3.1.0]hexan-3-one
PubChem CID171795622
Molecular FormulaC27H34N4O2Si
Molecular Weight474.68 g/mol
Exact Mass474.25
IUPAC Name4-[(4-methylphenyl)methyl]-2-[3-pyridin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-2-azabicyclo[3.1.0]hexan-3-one
SMILESCc1ccc(CC2C(=O)N(c3cc(-c4ccncc4)nn3COCC[Si](C)(C)C)C3CC23)cc1
InChIInChI=1S/C27H34N4O2Si/c1-19-5-7-20(8-6-19)15-23-22-16-25(22)31(27(23)32)26-17-24(21-9-11-28-12-10-21)29-30(26)18-33-13-14-34(2,3)4/h5-12,17,22-23,25H,13-16,18H2,1-4H3
InChIKeyRGWLIEBQMKVCSP-UHFFFAOYSA-N
XLogP5.16
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.68
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)methyl]-2-[3-pyridin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-2-azabicyclo[3.1.0]hexan-3-one?
The IUPAC name of 4-[(4-methylphenyl)methyl]-2-[3-pyridin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-2-azabicyclo[3.1.0]hexan-3-one (CID 171795622) is 4-[(4-methylphenyl)methyl]-2-[3-pyridin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-2-azabicyclo[3.1.0]hexan-3-one.
What is the SMILES notation for 4-[(4-methylphenyl)methyl]-2-[3-pyridin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-2-azabicyclo[3.1.0]hexan-3-one?
The canonical SMILES for 4-[(4-methylphenyl)methyl]-2-[3-pyridin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-2-azabicyclo[3.1.0]hexan-3-one is Cc1ccc(CC2C(=O)N(c3cc(-c4ccncc4)nn3COCC[Si](C)(C)C)C3CC23)cc1.
What is the InChIKey of 4-[(4-methylphenyl)methyl]-2-[3-pyridin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-2-azabicyclo[3.1.0]hexan-3-one?
The InChIKey is RGWLIEBQMKVCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2Si/c1-19-5-7-20(8-6-19)15-23-22-16-25(22)31(27(23)32)26-17-24(21-9-11-28-12-10-21)29-30(26)18-33-13-14-34(2,3)4/h5-12,17,22-23,25H,13-16,18H2,1-4H3.
What are the key properties of 4-[(4-methylphenyl)methyl]-2-[3-pyridin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-2-azabicyclo[3.1.0]hexan-3-one?
4-[(4-methylphenyl)methyl]-2-[3-pyridin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-2-azabicyclo[3.1.0]hexan-3-one has a molecular weight of 474.68 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)methyl]-2-[3-pyridin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-2-azabicyclo[3.1.0]hexan-3-one is sourced from PubChem (CID 171795622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).