8-acetyl-7-phenyl-1-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-1,4,8-triazacycloundecan-5-one

C25H29N5O4 — CID 131891166

About 8-acetyl-7-phenyl-1-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-1,4,8-triazacycloundecan-5-one

8-acetyl-7-phenyl-1-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-1,4,8-triazacycloundecan-5-one (PubChem CID 131891166) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is 8-acetyl-7-phenyl-1-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-1,4,8-triazacycloundecan-5-one.

Molecular Properties

• Compound Name: 8-acetyl-7-phenyl-1-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-1,4,8-triazacycloundecan-5-one
• PubChem CID: 131891166
• Molecular Formula: C25H29N5O4
• Molecular Weight: 463.54 g/mol
• Exact Mass: 463.22
• IUPAC Name: 8-acetyl-7-phenyl-1-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-1,4,8-triazacycloundecan-5-one
• SMILES: CC(=O)N1CCCN(C(=O)c2ccc(Cn3cccn3)o2)CCNC(=O)CC1c1ccccc1
• InChI: InChI=1S/C25H29N5O4/c1-19(31)30-15-6-13-28(16-12-26-24(32)17-22(30)20-7-3-2-4-8-20)25(33)23-10-9-21(34-23)18-29-14-5-11-27-29/h2-5,7-11,14,22H,6,12-13,15-18H2,1H3,(H,26,32)
• InChIKey: PALQPNIOEIHUJY-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 100.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.54
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-acetyl-7-phenyl-1-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-1,4,8-triazacycloundecan-5-one?

The IUPAC name of 8-acetyl-7-phenyl-1-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-1,4,8-triazacycloundecan-5-one (CID 131891166) is 8-acetyl-7-phenyl-1-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-1,4,8-triazacycloundecan-5-one.

What is the SMILES notation for 8-acetyl-7-phenyl-1-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-1,4,8-triazacycloundecan-5-one?

The canonical SMILES for 8-acetyl-7-phenyl-1-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-1,4,8-triazacycloundecan-5-one is CC(=O)N1CCCN(C(=O)c2ccc(Cn3cccn3)o2)CCNC(=O)CC1c1ccccc1.

What is the InChIKey of 8-acetyl-7-phenyl-1-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-1,4,8-triazacycloundecan-5-one?

The InChIKey is PALQPNIOEIHUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-19(31)30-15-6-13-28(16-12-26-24(32)17-22(30)20-7-3-2-4-8-20)25(33)23-10-9-21(34-23)18-29-14-5-11-27-29/h2-5,7-11,14,22H,6,12-13,15-18H2,1H3,(H,26,32).

What are the key properties of 8-acetyl-7-phenyl-1-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-1,4,8-triazacycloundecan-5-one?

8-acetyl-7-phenyl-1-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-1,4,8-triazacycloundecan-5-one has a molecular weight of 463.54 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-acetyl-7-phenyl-1-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-1,4,8-triazacycloundecan-5-one is sourced from PubChem (CID 131891166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).