1-[4-[(1-acetylpiperidin-4-yl)methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea

C29H37N5O2 — CID 11283189

About 1-[4-[(1-acetylpiperidin-4-yl)methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea

1-[4-[(1-acetylpiperidin-4-yl)methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea (PubChem CID 11283189) has the molecular formula C29H37N5O2 and a molecular weight of 487.65 g/mol. Its IUPAC name is 1-[4-[(1-acetylpiperidin-4-yl)methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[4-[(1-acetylpiperidin-4-yl)methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
• PubChem CID: 11283189
• Molecular Formula: C29H37N5O2
• Molecular Weight: 487.65 g/mol
• Exact Mass: 487.29
• IUPAC Name: 1-[4-[(1-acetylpiperidin-4-yl)methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
• SMILES: CC(=O)N1CCC(Cc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cc2)CC1
• InChI: InChI=1S/C29H37N5O2/c1-20-6-12-25(13-7-20)34-27(19-26(32-34)29(3,4)5)31-28(36)30-24-10-8-22(9-11-24)18-23-14-16-33(17-15-23)21(2)35/h6-13,19,23H,14-18H2,1-5H3,(H2,30,31,36)
• InChIKey: DUDQLJCZQBRYTF-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.65
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[4-[(1-acetylpiperidin-4-yl)methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea (CID 11283189) is 1-[4-[(1-acetylpiperidin-4-yl)methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea.

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

The canonical SMILES for 1-[4-[(1-acetylpiperidin-4-yl)methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea is CC(=O)N1CCC(Cc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cc2)CC1.

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

The InChIKey is DUDQLJCZQBRYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O2/c1-20-6-12-25(13-7-20)34-27(19-26(32-34)29(3,4)5)31-28(36)30-24-10-8-22(9-11-24)18-23-14-16-33(17-15-23)21(2)35/h6-13,19,23H,14-18H2,1-5H3,(H2,30,31,36).

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

1-[4-[(1-acetylpiperidin-4-yl)methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea has a molecular weight of 487.65 g/mol, XLogP of 5.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(1-acetylpiperidin-4-yl)methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea is sourced from PubChem (CID 11283189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).