N-[4-[3-amino-6-[3-[3-[dimethyl(2-methylpropyl)silyl]oxy-2-hydroxypropoxy]phenyl]pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide

C37H44N6O5Si — CID 90257144

About N-[4-[3-amino-6-[3-[3-[dimethyl(2-methylpropyl)silyl]oxy-2-hydroxypropoxy]phenyl]pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide

N-[4-[3-amino-6-[3-[3-[dimethyl(2-methylpropyl)silyl]oxy-2-hydroxypropoxy]phenyl]pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide (PubChem CID 90257144) has the molecular formula C37H44N6O5Si and a molecular weight of 680.88 g/mol. Its IUPAC name is N-[4-[3-amino-6-[3-[3-[dimethyl(2-methylpropyl)silyl]oxy-2-hydroxypropoxy]phenyl]pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[3-amino-6-[3-[3-[dimethyl(2-methylpropyl)silyl]oxy-2-hydroxypropoxy]phenyl]pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
• PubChem CID: 90257144
• Molecular Formula: C37H44N6O5Si
• Molecular Weight: 680.88 g/mol
• Exact Mass: 680.31
• IUPAC Name: N-[4-[3-amino-6-[3-[3-[dimethyl(2-methylpropyl)silyl]oxy-2-hydroxypropoxy]phenyl]pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
• SMILES: Cc1c(C(=O)Nc2ccc(-c3nc(-c4cccc(OCC(O)CO[Si](C)(C)CC(C)C)c4)cnc3N)cc2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C37H44N6O5Si/c1-24(2)23-49(5,6)48-22-30(44)21-47-31-14-10-11-27(19-31)32-20-39-35(38)34(41-32)26-15-17-28(18-16-26)40-36(45)33-25(3)42(4)43(37(33)46)29-12-8-7-9-13-29/h7-20,24,30,44H,21-23H2,1-6H3,(H2,38,39)(H,40,45)
• InChIKey: ALDIHABTHYUVHH-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 146.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.88
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-amino-6-[3-[3-[dimethyl(2-methylpropyl)silyl]oxy-2-hydroxypropoxy]phenyl]pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?

The IUPAC name of N-[4-[3-amino-6-[3-[3-[dimethyl(2-methylpropyl)silyl]oxy-2-hydroxypropoxy]phenyl]pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide (CID 90257144) is N-[4-[3-amino-6-[3-[3-[dimethyl(2-methylpropyl)silyl]oxy-2-hydroxypropoxy]phenyl]pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide.

What is the SMILES notation for N-[4-[3-amino-6-[3-[3-[dimethyl(2-methylpropyl)silyl]oxy-2-hydroxypropoxy]phenyl]pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?

The canonical SMILES for N-[4-[3-amino-6-[3-[3-[dimethyl(2-methylpropyl)silyl]oxy-2-hydroxypropoxy]phenyl]pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(-c3nc(-c4cccc(OCC(O)CO[Si](C)(C)CC(C)C)c4)cnc3N)cc2)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of N-[4-[3-amino-6-[3-[3-[dimethyl(2-methylpropyl)silyl]oxy-2-hydroxypropoxy]phenyl]pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?

The InChIKey is ALDIHABTHYUVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N6O5Si/c1-24(2)23-49(5,6)48-22-30(44)21-47-31-14-10-11-27(19-31)32-20-39-35(38)34(41-32)26-15-17-28(18-16-26)40-36(45)33-25(3)42(4)43(37(33)46)29-12-8-7-9-13-29/h7-20,24,30,44H,21-23H2,1-6H3,(H2,38,39)(H,40,45).

What are the key properties of N-[4-[3-amino-6-[3-[3-[dimethyl(2-methylpropyl)silyl]oxy-2-hydroxypropoxy]phenyl]pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?

N-[4-[3-amino-6-[3-[3-[dimethyl(2-methylpropyl)silyl]oxy-2-hydroxypropoxy]phenyl]pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide has a molecular weight of 680.88 g/mol, XLogP of 6.06, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-amino-6-[3-[3-[dimethyl(2-methylpropyl)silyl]oxy-2-hydroxypropoxy]phenyl]pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 90257144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).