N-[1-(2-hydroxy-1-phenylethyl)pyrazol-4-yl]-6,6-dimethyl-1-(2-trimethylsilylethoxymethyl)-5,7-dihydro-4H-indazole-3-carboxamide

C27H39N5O3Si — CID 131742689

About N-[1-(2-hydroxy-1-phenylethyl)pyrazol-4-yl]-6,6-dimethyl-1-(2-trimethylsilylethoxymethyl)-5,7-dihydro-4H-indazole-3-carboxamide

N-[1-(2-hydroxy-1-phenylethyl)pyrazol-4-yl]-6,6-dimethyl-1-(2-trimethylsilylethoxymethyl)-5,7-dihydro-4H-indazole-3-carboxamide (PubChem CID 131742689) has the molecular formula C27H39N5O3Si and a molecular weight of 509.73 g/mol. Its IUPAC name is N-[1-(2-hydroxy-1-phenylethyl)pyrazol-4-yl]-6,6-dimethyl-1-(2-trimethylsilylethoxymethyl)-5,7-dihydro-4H-indazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-(2-hydroxy-1-phenylethyl)pyrazol-4-yl]-6,6-dimethyl-1-(2-trimethylsilylethoxymethyl)-5,7-dihydro-4H-indazole-3-carboxamide
• PubChem CID: 131742689
• Molecular Formula: C27H39N5O3Si
• Molecular Weight: 509.73 g/mol
• Exact Mass: 509.28
• IUPAC Name: N-[1-(2-hydroxy-1-phenylethyl)pyrazol-4-yl]-6,6-dimethyl-1-(2-trimethylsilylethoxymethyl)-5,7-dihydro-4H-indazole-3-carboxamide
• SMILES: CC1(C)CCc2c(C(=O)Nc3cnn(C(CO)c4ccccc4)c3)nn(COCC[Si](C)(C)C)c2C1
• InChI: InChI=1S/C27H39N5O3Si/c1-27(2)12-11-22-23(15-27)32(19-35-13-14-36(3,4)5)30-25(22)26(34)29-21-16-28-31(17-21)24(18-33)20-9-7-6-8-10-20/h6-10,16-17,24,33H,11-15,18-19H2,1-5H3,(H,29,34)
• InChIKey: BTHWIGCXGLEIDZ-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 94.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.73
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-hydroxy-1-phenylethyl)pyrazol-4-yl]-6,6-dimethyl-1-(2-trimethylsilylethoxymethyl)-5,7-dihydro-4H-indazole-3-carboxamide?

The IUPAC name of N-[1-(2-hydroxy-1-phenylethyl)pyrazol-4-yl]-6,6-dimethyl-1-(2-trimethylsilylethoxymethyl)-5,7-dihydro-4H-indazole-3-carboxamide (CID 131742689) is N-[1-(2-hydroxy-1-phenylethyl)pyrazol-4-yl]-6,6-dimethyl-1-(2-trimethylsilylethoxymethyl)-5,7-dihydro-4H-indazole-3-carboxamide.

What is the SMILES notation for N-[1-(2-hydroxy-1-phenylethyl)pyrazol-4-yl]-6,6-dimethyl-1-(2-trimethylsilylethoxymethyl)-5,7-dihydro-4H-indazole-3-carboxamide?

The canonical SMILES for N-[1-(2-hydroxy-1-phenylethyl)pyrazol-4-yl]-6,6-dimethyl-1-(2-trimethylsilylethoxymethyl)-5,7-dihydro-4H-indazole-3-carboxamide is CC1(C)CCc2c(C(=O)Nc3cnn(C(CO)c4ccccc4)c3)nn(COCC[Si](C)(C)C)c2C1.

What is the InChIKey of N-[1-(2-hydroxy-1-phenylethyl)pyrazol-4-yl]-6,6-dimethyl-1-(2-trimethylsilylethoxymethyl)-5,7-dihydro-4H-indazole-3-carboxamide?

The InChIKey is BTHWIGCXGLEIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O3Si/c1-27(2)12-11-22-23(15-27)32(19-35-13-14-36(3,4)5)30-25(22)26(34)29-21-16-28-31(17-21)24(18-33)20-9-7-6-8-10-20/h6-10,16-17,24,33H,11-15,18-19H2,1-5H3,(H,29,34).

What are the key properties of N-[1-(2-hydroxy-1-phenylethyl)pyrazol-4-yl]-6,6-dimethyl-1-(2-trimethylsilylethoxymethyl)-5,7-dihydro-4H-indazole-3-carboxamide?

N-[1-(2-hydroxy-1-phenylethyl)pyrazol-4-yl]-6,6-dimethyl-1-(2-trimethylsilylethoxymethyl)-5,7-dihydro-4H-indazole-3-carboxamide has a molecular weight of 509.73 g/mol, XLogP of 4.74, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-hydroxy-1-phenylethyl)pyrazol-4-yl]-6,6-dimethyl-1-(2-trimethylsilylethoxymethyl)-5,7-dihydro-4H-indazole-3-carboxamide is sourced from PubChem (CID 131742689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).