1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]methyl]phenyl]urea

C38H44N6O2 — CID 68822671

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]methyl]phenyl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]methyl]phenyl]urea (PubChem CID 68822671) has the molecular formula C38H44N6O2 and a molecular weight of 616.81 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]methyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]methyl]phenyl]urea
• PubChem CID: 68822671
• Molecular Formula: C38H44N6O2
• Molecular Weight: 616.81 g/mol
• Exact Mass: 616.35
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]methyl]phenyl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(CC3CCN(C(=O)CCc4c[nH]c5ccccc45)CC3)cc2)cc1
• InChI: InChI=1S/C38H44N6O2/c1-26-9-16-31(17-10-26)44-35(24-34(42-44)38(2,3)4)41-37(46)40-30-14-11-27(12-15-30)23-28-19-21-43(22-20-28)36(45)18-13-29-25-39-33-8-6-5-7-32(29)33/h5-12,14-17,24-25,28,39H,13,18-23H2,1-4H3,(H2,40,41,46)
• InChIKey: MUTRBJQJYZFBRT-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 95.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.81
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]methyl]phenyl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]methyl]phenyl]urea (CID 68822671) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]methyl]phenyl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]methyl]phenyl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]methyl]phenyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(CC3CCN(C(=O)CCc4c[nH]c5ccccc45)CC3)cc2)cc1.

What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]methyl]phenyl]urea?

The InChIKey is MUTRBJQJYZFBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N6O2/c1-26-9-16-31(17-10-26)44-35(24-34(42-44)38(2,3)4)41-37(46)40-30-14-11-27(12-15-30)23-28-19-21-43(22-20-28)36(45)18-13-29-25-39-33-8-6-5-7-32(29)33/h5-12,14-17,24-25,28,39H,13,18-23H2,1-4H3,(H2,40,41,46).

What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]methyl]phenyl]urea?

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]methyl]phenyl]urea has a molecular weight of 616.81 g/mol, XLogP of 8.02, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]methyl]phenyl]urea is sourced from PubChem (CID 68822671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).