3-[1-[4-(1-phenyl-3-propan-2-ylpyrazol-5-yl)butyl]piperidin-4-yl]-1H-benzimidazol-2-one

C28H35N5O — CID 66546504

About 3-[1-[4-(1-phenyl-3-propan-2-ylpyrazol-5-yl)butyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[4-(1-phenyl-3-propan-2-ylpyrazol-5-yl)butyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 66546504) has the molecular formula C28H35N5O and a molecular weight of 457.62 g/mol. Its IUPAC name is 3-[1-[4-(1-phenyl-3-propan-2-ylpyrazol-5-yl)butyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 3-[1-[4-(1-phenyl-3-propan-2-ylpyrazol-5-yl)butyl]piperidin-4-yl]-1H-benzimidazol-2-one
• PubChem CID: 66546504
• Molecular Formula: C28H35N5O
• Molecular Weight: 457.62 g/mol
• Exact Mass: 457.28
• IUPAC Name: 3-[1-[4-(1-phenyl-3-propan-2-ylpyrazol-5-yl)butyl]piperidin-4-yl]-1H-benzimidazol-2-one
• SMILES: CC(C)c1cc(CCCCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)n(-c2ccccc2)n1
• InChI: InChI=1S/C28H35N5O/c1-21(2)26-20-24(33(30-26)23-10-4-3-5-11-23)12-8-9-17-31-18-15-22(16-19-31)32-27-14-7-6-13-25(27)29-28(32)34/h3-7,10-11,13-14,20-22H,8-9,12,15-19H2,1-2H3,(H,29,34)
• InChIKey: MFSVBEYTIFRLQO-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 58.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.62
LogP ≤ 5	5.30
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 3-[1-[4-(1-phenyl-3-propan-2-ylpyrazol-5-yl)butyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The IUPAC name of 3-[1-[4-(1-phenyl-3-propan-2-ylpyrazol-5-yl)butyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 66546504) is 3-[1-[4-(1-phenyl-3-propan-2-ylpyrazol-5-yl)butyl]piperidin-4-yl]-1H-benzimidazol-2-one.

What is the SMILES notation for 3-[1-[4-(1-phenyl-3-propan-2-ylpyrazol-5-yl)butyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The canonical SMILES for 3-[1-[4-(1-phenyl-3-propan-2-ylpyrazol-5-yl)butyl]piperidin-4-yl]-1H-benzimidazol-2-one is CC(C)c1cc(CCCCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)n(-c2ccccc2)n1.

What is the InChIKey of 3-[1-[4-(1-phenyl-3-propan-2-ylpyrazol-5-yl)butyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The InChIKey is MFSVBEYTIFRLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O/c1-21(2)26-20-24(33(30-26)23-10-4-3-5-11-23)12-8-9-17-31-18-15-22(16-19-31)32-27-14-7-6-13-25(27)29-28(32)34/h3-7,10-11,13-14,20-22H,8-9,12,15-19H2,1-2H3,(H,29,34).

What are the key properties of 3-[1-[4-(1-phenyl-3-propan-2-ylpyrazol-5-yl)butyl]piperidin-4-yl]-1H-benzimidazol-2-one?

3-[1-[4-(1-phenyl-3-propan-2-ylpyrazol-5-yl)butyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 457.62 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-(1-phenyl-3-propan-2-ylpyrazol-5-yl)butyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 66546504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).