3-benzyl-1-heptyl-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea

C24H31N5O — CID 175622040

About 3-benzyl-1-heptyl-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea

3-benzyl-1-heptyl-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea (PubChem CID 175622040) has the molecular formula C24H31N5O and a molecular weight of 405.55 g/mol. Its IUPAC name is 3-benzyl-1-heptyl-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea.

Molecular Properties

• Compound Name: 3-benzyl-1-heptyl-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
• PubChem CID: 175622040
• Molecular Formula: C24H31N5O
• Molecular Weight: 405.55 g/mol
• Exact Mass: 405.25
• IUPAC Name: 3-benzyl-1-heptyl-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
• SMILES: CCCCCCCN(C(=O)NCc1ccccc1)c1ccc(-c2cnn(C)c2)cn1
• InChI: InChI=1S/C24H31N5O/c1-3-4-5-6-10-15-29(24(30)26-16-20-11-8-7-9-12-20)23-14-13-21(17-25-23)22-18-27-28(2)19-22/h7-9,11-14,17-19H,3-6,10,15-16H2,1-2H3,(H,26,30)
• InChIKey: UDZJWOSRQCWSCX-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.55
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-heptyl-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea?

The IUPAC name of 3-benzyl-1-heptyl-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea (CID 175622040) is 3-benzyl-1-heptyl-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea.

What is the SMILES notation for 3-benzyl-1-heptyl-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea?

The canonical SMILES for 3-benzyl-1-heptyl-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea is CCCCCCCN(C(=O)NCc1ccccc1)c1ccc(-c2cnn(C)c2)cn1.

What is the InChIKey of 3-benzyl-1-heptyl-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea?

The InChIKey is UDZJWOSRQCWSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O/c1-3-4-5-6-10-15-29(24(30)26-16-20-11-8-7-9-12-20)23-14-13-21(17-25-23)22-18-27-28(2)19-22/h7-9,11-14,17-19H,3-6,10,15-16H2,1-2H3,(H,26,30).

What are the key properties of 3-benzyl-1-heptyl-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea?

3-benzyl-1-heptyl-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea has a molecular weight of 405.55 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-1-heptyl-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea is sourced from PubChem (CID 175622040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).