N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-methyl-3-phenyl-7-propylpyrazolo[1,5-a]pyrimidine-6-carboxamide

C37H50N4O2 — CID 42659793

About N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-methyl-3-phenyl-7-propylpyrazolo[1,5-a]pyrimidine-6-carboxamide

N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-methyl-3-phenyl-7-propylpyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 42659793) has the molecular formula C37H50N4O2 and a molecular weight of 582.83 g/mol. Its IUPAC name is N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-methyl-3-phenyl-7-propylpyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-methyl-3-phenyl-7-propylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 42659793
• Molecular Formula: C37H50N4O2
• Molecular Weight: 582.83 g/mol
• Exact Mass: 582.39
• IUPAC Name: N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-methyl-3-phenyl-7-propylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCc1c(C(=O)NCCCCOc2ccc(C(C)(C)CC)cc2C(C)(C)CC)cnc2c(-c3ccccc3)c(C)nn12
• InChI: InChI=1S/C37H50N4O2/c1-9-17-31-29(25-39-34-33(26(4)40-41(31)34)27-18-13-12-14-19-27)35(42)38-22-15-16-23-43-32-21-20-28(36(5,6)10-2)24-30(32)37(7,8)11-3/h12-14,18-21,24-25H,9-11,15-17,22-23H2,1-8H3,(H,38,42)
• InChIKey: SCZIKXJRSXQPCP-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 68.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.83
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-methyl-3-phenyl-7-propylpyrazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-methyl-3-phenyl-7-propylpyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 42659793) is N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-methyl-3-phenyl-7-propylpyrazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-methyl-3-phenyl-7-propylpyrazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-methyl-3-phenyl-7-propylpyrazolo[1,5-a]pyrimidine-6-carboxamide is CCCc1c(C(=O)NCCCCOc2ccc(C(C)(C)CC)cc2C(C)(C)CC)cnc2c(-c3ccccc3)c(C)nn12.

What is the InChIKey of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-methyl-3-phenyl-7-propylpyrazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is SCZIKXJRSXQPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N4O2/c1-9-17-31-29(25-39-34-33(26(4)40-41(31)34)27-18-13-12-14-19-27)35(42)38-22-15-16-23-43-32-21-20-28(36(5,6)10-2)24-30(32)37(7,8)11-3/h12-14,18-21,24-25H,9-11,15-17,22-23H2,1-8H3,(H,38,42).

What are the key properties of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-methyl-3-phenyl-7-propylpyrazolo[1,5-a]pyrimidine-6-carboxamide?

N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-methyl-3-phenyl-7-propylpyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 582.83 g/mol, XLogP of 8.62, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-methyl-3-phenyl-7-propylpyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 42659793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).