1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-(2-oxo-5-phenyl-1-piperidin-4-ylpentyl)phenyl]urea

C37H45N5O2 — CID 68822461

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-(2-oxo-5-phenyl-1-piperidin-4-ylpentyl)phenyl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-(2-oxo-5-phenyl-1-piperidin-4-ylpentyl)phenyl]urea (PubChem CID 68822461) has the molecular formula C37H45N5O2 and a molecular weight of 591.80 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-(2-oxo-5-phenyl-1-piperidin-4-ylpentyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-(2-oxo-5-phenyl-1-piperidin-4-ylpentyl)phenyl]urea
• PubChem CID: 68822461
• Molecular Formula: C37H45N5O2
• Molecular Weight: 591.80 g/mol
• Exact Mass: 591.36
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-(2-oxo-5-phenyl-1-piperidin-4-ylpentyl)phenyl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(C(C(=O)CCCc3ccccc3)C3CCNCC3)c2)cc1
• InChI: InChI=1S/C37H45N5O2/c1-26-16-18-31(19-17-26)42-34(25-33(41-42)37(2,3)4)40-36(44)39-30-14-9-13-29(24-30)35(28-20-22-38-23-21-28)32(43)15-8-12-27-10-6-5-7-11-27/h5-7,9-11,13-14,16-19,24-25,28,35,38H,8,12,15,20-23H2,1-4H3,(H2,39,40,44)
• InChIKey: WQPILJRSJQUNOJ-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 88.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.80
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-(2-oxo-5-phenyl-1-piperidin-4-ylpentyl)phenyl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-(2-oxo-5-phenyl-1-piperidin-4-ylpentyl)phenyl]urea (CID 68822461) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-(2-oxo-5-phenyl-1-piperidin-4-ylpentyl)phenyl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-(2-oxo-5-phenyl-1-piperidin-4-ylpentyl)phenyl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-(2-oxo-5-phenyl-1-piperidin-4-ylpentyl)phenyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(C(C(=O)CCCc3ccccc3)C3CCNCC3)c2)cc1.

What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-(2-oxo-5-phenyl-1-piperidin-4-ylpentyl)phenyl]urea?

The InChIKey is WQPILJRSJQUNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N5O2/c1-26-16-18-31(19-17-26)42-34(25-33(41-42)37(2,3)4)40-36(44)39-30-14-9-13-29(24-30)35(28-20-22-38-23-21-28)32(43)15-8-12-27-10-6-5-7-11-27/h5-7,9-11,13-14,16-19,24-25,28,35,38H,8,12,15,20-23H2,1-4H3,(H2,39,40,44).

What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-(2-oxo-5-phenyl-1-piperidin-4-ylpentyl)phenyl]urea?

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-(2-oxo-5-phenyl-1-piperidin-4-ylpentyl)phenyl]urea has a molecular weight of 591.80 g/mol, XLogP of 7.80, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-(2-oxo-5-phenyl-1-piperidin-4-ylpentyl)phenyl]urea is sourced from PubChem (CID 68822461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).