3-[4-[benzyl(ethyl)amino]-2-methylphenyl]imino-6-butyl-2-(2-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-one

C33H34ClN5O — CID 20717672

About 3-[4-[benzyl(ethyl)amino]-2-methylphenyl]imino-6-butyl-2-(2-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-one

3-[4-[benzyl(ethyl)amino]-2-methylphenyl]imino-6-butyl-2-(2-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 20717672) has the molecular formula C33H34ClN5O and a molecular weight of 552.12 g/mol. Its IUPAC name is 3-[4-[benzyl(ethyl)amino]-2-methylphenyl]imino-6-butyl-2-(2-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 3-[4-[benzyl(ethyl)amino]-2-methylphenyl]imino-6-butyl-2-(2-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-one
• PubChem CID: 20717672
• Molecular Formula: C33H34ClN5O
• Molecular Weight: 552.12 g/mol
• Exact Mass: 551.25
• IUPAC Name: 3-[4-[benzyl(ethyl)amino]-2-methylphenyl]imino-6-butyl-2-(2-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-one
• SMILES: CCCCc1c(C)nc2n(c1=O)N=C(c1ccccc1Cl)/C2=N/c1ccc(N(CC)Cc2ccccc2)cc1C
• InChI: InChI=1S/C33H34ClN5O/c1-5-7-15-26-23(4)35-32-31(30(37-39(32)33(26)40)27-16-11-12-17-28(27)34)36-29-19-18-25(20-22(29)3)38(6-2)21-24-13-9-8-10-14-24/h8-14,16-20H,5-7,15,21H2,1-4H3/b36-31-
• InChIKey: GLHZDLZRZWUHIO-WWIWEHRJSA-N
• XLogP: 7.27
• TPSA: 62.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.12
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[benzyl(ethyl)amino]-2-methylphenyl]imino-6-butyl-2-(2-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-one?

The IUPAC name of 3-[4-[benzyl(ethyl)amino]-2-methylphenyl]imino-6-butyl-2-(2-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-one (CID 20717672) is 3-[4-[benzyl(ethyl)amino]-2-methylphenyl]imino-6-butyl-2-(2-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-one.

What is the SMILES notation for 3-[4-[benzyl(ethyl)amino]-2-methylphenyl]imino-6-butyl-2-(2-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-one?

The canonical SMILES for 3-[4-[benzyl(ethyl)amino]-2-methylphenyl]imino-6-butyl-2-(2-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-one is CCCCc1c(C)nc2n(c1=O)N=C(c1ccccc1Cl)/C2=N/c1ccc(N(CC)Cc2ccccc2)cc1C.

What is the InChIKey of 3-[4-[benzyl(ethyl)amino]-2-methylphenyl]imino-6-butyl-2-(2-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-one?

The InChIKey is GLHZDLZRZWUHIO-WWIWEHRJSA-N. The full InChI is InChI=1S/C33H34ClN5O/c1-5-7-15-26-23(4)35-32-31(30(37-39(32)33(26)40)27-16-11-12-17-28(27)34)36-29-19-18-25(20-22(29)3)38(6-2)21-24-13-9-8-10-14-24/h8-14,16-20H,5-7,15,21H2,1-4H3/b36-31-.

What are the key properties of 3-[4-[benzyl(ethyl)amino]-2-methylphenyl]imino-6-butyl-2-(2-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-one?

3-[4-[benzyl(ethyl)amino]-2-methylphenyl]imino-6-butyl-2-(2-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 552.12 g/mol, XLogP of 7.27, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[benzyl(ethyl)amino]-2-methylphenyl]imino-6-butyl-2-(2-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 20717672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).