3-[1-tert-butyl-5-[7-methyl-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrazol-3-yl]cyclopentan-1-one

C26H38N4O2Si — CID 172777963

IUPAC3-[1-tert-butyl-5-[7-methyl-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrazol-3-yl]cyclopentan-1-one
SMILESCc1cccc2nc(-c3cc(C4CCC(=O)C4)nn3C(C)(C)C)n(COCC[Si](C)(C)C)c12
InChIInChI=1S/C26H38N4O2Si/c1-18-9-8-10-21-24(18)29(17-32-13-14-33(5,6)7)25(27-21)23-16-22(19-11-12-20(31)15-19)28-30(23)26(2,3)4/h8-10,16,19H,11-15,17H2,1-7H3
InChIKeyNWBAPIBFFWKBRO-UHFFFAOYSA-N
MW466.70 g/mol
LogP6.11
Rot. Bonds7

About 3-[1-tert-butyl-5-[7-methyl-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrazol-3-yl]cyclopentan-1-one

3-[1-tert-butyl-5-[7-methyl-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrazol-3-yl]cyclopentan-1-one (PubChem CID 172777963) has the molecular formula C26H38N4O2Si and a molecular weight of 466.70 g/mol. Its IUPAC name is 3-[1-tert-butyl-5-[7-methyl-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrazol-3-yl]cyclopentan-1-one.

Molecular Properties

Compound Name3-[1-tert-butyl-5-[7-methyl-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrazol-3-yl]cyclopentan-1-one
PubChem CID172777963
Molecular FormulaC26H38N4O2Si
Molecular Weight466.70 g/mol
Exact Mass466.28
IUPAC Name3-[1-tert-butyl-5-[7-methyl-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrazol-3-yl]cyclopentan-1-one
SMILESCc1cccc2nc(-c3cc(C4CCC(=O)C4)nn3C(C)(C)C)n(COCC[Si](C)(C)C)c12
InChIInChI=1S/C26H38N4O2Si/c1-18-9-8-10-21-24(18)29(17-32-13-14-33(5,6)7)25(27-21)23-16-22(19-11-12-20(31)15-19)28-30(23)26(2,3)4/h8-10,16,19H,11-15,17H2,1-7H3
InChIKeyNWBAPIBFFWKBRO-UHFFFAOYSA-N
XLogP6.11
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.70
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-[1-tert-butyl-5-[7-methyl-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrazol-3-yl]cyclopentan-1-one?
The IUPAC name of 3-[1-tert-butyl-5-[7-methyl-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrazol-3-yl]cyclopentan-1-one (CID 172777963) is 3-[1-tert-butyl-5-[7-methyl-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrazol-3-yl]cyclopentan-1-one.
What is the SMILES notation for 3-[1-tert-butyl-5-[7-methyl-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrazol-3-yl]cyclopentan-1-one?
The canonical SMILES for 3-[1-tert-butyl-5-[7-methyl-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrazol-3-yl]cyclopentan-1-one is Cc1cccc2nc(-c3cc(C4CCC(=O)C4)nn3C(C)(C)C)n(COCC[Si](C)(C)C)c12.
What is the InChIKey of 3-[1-tert-butyl-5-[7-methyl-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrazol-3-yl]cyclopentan-1-one?
The InChIKey is NWBAPIBFFWKBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O2Si/c1-18-9-8-10-21-24(18)29(17-32-13-14-33(5,6)7)25(27-21)23-16-22(19-11-12-20(31)15-19)28-30(23)26(2,3)4/h8-10,16,19H,11-15,17H2,1-7H3.
What are the key properties of 3-[1-tert-butyl-5-[7-methyl-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrazol-3-yl]cyclopentan-1-one?
3-[1-tert-butyl-5-[7-methyl-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrazol-3-yl]cyclopentan-1-one has a molecular weight of 466.70 g/mol, XLogP of 6.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-tert-butyl-5-[7-methyl-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrazol-3-yl]cyclopentan-1-one is sourced from PubChem (CID 172777963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).