3-[4-(diethylamino)-2-methylphenyl]imino-2-[2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-6-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-one

C36H41N5O4 — CID 20717682

About 3-[4-(diethylamino)-2-methylphenyl]imino-2-[2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-6-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-one

3-[4-(diethylamino)-2-methylphenyl]imino-2-[2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-6-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 20717682) has the molecular formula C36H41N5O4 and a molecular weight of 607.75 g/mol. Its IUPAC name is 3-[4-(diethylamino)-2-methylphenyl]imino-2-[2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-6-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 3-[4-(diethylamino)-2-methylphenyl]imino-2-[2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-6-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-one
• PubChem CID: 20717682
• Molecular Formula: C36H41N5O4
• Molecular Weight: 607.75 g/mol
• Exact Mass: 607.32
• IUPAC Name: 3-[4-(diethylamino)-2-methylphenyl]imino-2-[2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-6-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-one
• SMILES: CCOCCOCCOc1ccccc1C1=Nn2c(nc(-c3ccccc3)c(C)c2=O)/C1=N\c1ccc(N(CC)CC)cc1C
• InChI: InChI=1S/C36H41N5O4/c1-6-40(7-2)28-18-19-30(25(4)24-28)37-34-33(29-16-12-13-17-31(29)45-23-22-44-21-20-43-8-3)39-41-35(34)38-32(26(5)36(41)42)27-14-10-9-11-15-27/h9-19,24H,6-8,20-23H2,1-5H3/b37-34-
• InChIKey: ZUMOUPLCQAVOFX-LLLYXHGFSA-N
• XLogP: 6.19
• TPSA: 90.54 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.75
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylamino)-2-methylphenyl]imino-2-[2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-6-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-one?

The IUPAC name of 3-[4-(diethylamino)-2-methylphenyl]imino-2-[2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-6-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-one (CID 20717682) is 3-[4-(diethylamino)-2-methylphenyl]imino-2-[2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-6-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-one.

What is the SMILES notation for 3-[4-(diethylamino)-2-methylphenyl]imino-2-[2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-6-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-one?

The canonical SMILES for 3-[4-(diethylamino)-2-methylphenyl]imino-2-[2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-6-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-one is CCOCCOCCOc1ccccc1C1=Nn2c(nc(-c3ccccc3)c(C)c2=O)/C1=N\c1ccc(N(CC)CC)cc1C.

What is the InChIKey of 3-[4-(diethylamino)-2-methylphenyl]imino-2-[2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-6-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-one?

The InChIKey is ZUMOUPLCQAVOFX-LLLYXHGFSA-N. The full InChI is InChI=1S/C36H41N5O4/c1-6-40(7-2)28-18-19-30(25(4)24-28)37-34-33(29-16-12-13-17-31(29)45-23-22-44-21-20-43-8-3)39-41-35(34)38-32(26(5)36(41)42)27-14-10-9-11-15-27/h9-19,24H,6-8,20-23H2,1-5H3/b37-34-.

What are the key properties of 3-[4-(diethylamino)-2-methylphenyl]imino-2-[2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-6-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-one?

3-[4-(diethylamino)-2-methylphenyl]imino-2-[2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-6-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 607.75 g/mol, XLogP of 6.19, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(diethylamino)-2-methylphenyl]imino-2-[2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-6-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 20717682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).