6-bromo-N-[1-[(1S)-1-phenylpropyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxamide

C26H32BrN5O2Si — CID 71259799

About 6-bromo-N-[1-[(1S)-1-phenylpropyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxamide

6-bromo-N-[1-[(1S)-1-phenylpropyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxamide (PubChem CID 71259799) has the molecular formula C26H32BrN5O2Si and a molecular weight of 554.57 g/mol. Its IUPAC name is 6-bromo-N-[1-[(1S)-1-phenylpropyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxamide.

Molecular Properties

• Compound Name: 6-bromo-N-[1-[(1S)-1-phenylpropyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxamide
• PubChem CID: 71259799
• Molecular Formula: C26H32BrN5O2Si
• Molecular Weight: 554.57 g/mol
• Exact Mass: 553.15
• IUPAC Name: 6-bromo-N-[1-[(1S)-1-phenylpropyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxamide
• SMILES: CC[C@@H](c1ccccc1)n1cc(NC(=O)c2nn(COCC[Si](C)(C)C)c3cc(Br)ccc23)cn1
• InChI: InChI=1S/C26H32BrN5O2Si/c1-5-23(19-9-7-6-8-10-19)31-17-21(16-28-31)29-26(33)25-22-12-11-20(27)15-24(22)32(30-25)18-34-13-14-35(2,3)4/h6-12,15-17,23H,5,13-14,18H2,1-4H3,(H,29,33)/t23-/m0/s1
• InChIKey: ZMWUGWPKXRVQPK-QHCPKHFHSA-N
• XLogP: 6.56
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.57
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 6-bromo-N-[1-[(1S)-1-phenylpropyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxamide?

The IUPAC name of 6-bromo-N-[1-[(1S)-1-phenylpropyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxamide (CID 71259799) is 6-bromo-N-[1-[(1S)-1-phenylpropyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxamide.

What is the SMILES notation for 6-bromo-N-[1-[(1S)-1-phenylpropyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxamide?

The canonical SMILES for 6-bromo-N-[1-[(1S)-1-phenylpropyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxamide is CC[C@@H](c1ccccc1)n1cc(NC(=O)c2nn(COCC[Si](C)(C)C)c3cc(Br)ccc23)cn1.

What is the InChIKey of 6-bromo-N-[1-[(1S)-1-phenylpropyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxamide?

The InChIKey is ZMWUGWPKXRVQPK-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H32BrN5O2Si/c1-5-23(19-9-7-6-8-10-19)31-17-21(16-28-31)29-26(33)25-22-12-11-20(27)15-24(22)32(30-25)18-34-13-14-35(2,3)4/h6-12,15-17,23H,5,13-14,18H2,1-4H3,(H,29,33)/t23-/m0/s1.

What are the key properties of 6-bromo-N-[1-[(1S)-1-phenylpropyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxamide?

6-bromo-N-[1-[(1S)-1-phenylpropyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxamide has a molecular weight of 554.57 g/mol, XLogP of 6.56, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-N-[1-[(1S)-1-phenylpropyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxamide is sourced from PubChem (CID 71259799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).