1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(4-oxo-3-piperidin-1-yl-1,3-diazinan-1-yl)methyl]phenyl]urea

C31H41N7O2 — CID 69455087

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(4-oxo-3-piperidin-1-yl-1,3-diazinan-1-yl)methyl]phenyl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(4-oxo-3-piperidin-1-yl-1,3-diazinan-1-yl)methyl]phenyl]urea (PubChem CID 69455087) has the molecular formula C31H41N7O2 and a molecular weight of 543.72 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(4-oxo-3-piperidin-1-yl-1,3-diazinan-1-yl)methyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(4-oxo-3-piperidin-1-yl-1,3-diazinan-1-yl)methyl]phenyl]urea
• PubChem CID: 69455087
• Molecular Formula: C31H41N7O2
• Molecular Weight: 543.72 g/mol
• Exact Mass: 543.33
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(4-oxo-3-piperidin-1-yl-1,3-diazinan-1-yl)methyl]phenyl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(CN3CCC(=O)N(N4CCCCC4)C3)cc2)cc1
• InChI: InChI=1S/C31H41N7O2/c1-23-8-14-26(15-9-23)38-28(20-27(34-38)31(2,3)4)33-30(40)32-25-12-10-24(11-13-25)21-35-19-16-29(39)37(22-35)36-17-6-5-7-18-36/h8-15,20H,5-7,16-19,21-22H2,1-4H3,(H2,32,33,40)
• InChIKey: GLNLHXOOJHTEDL-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 85.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.72
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(4-oxo-3-piperidin-1-yl-1,3-diazinan-1-yl)methyl]phenyl]urea (CID 69455087) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(4-oxo-3-piperidin-1-yl-1,3-diazinan-1-yl)methyl]phenyl]urea.

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

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(4-oxo-3-piperidin-1-yl-1,3-diazinan-1-yl)methyl]phenyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(CN3CCC(=O)N(N4CCCCC4)C3)cc2)cc1.

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

The InChIKey is GLNLHXOOJHTEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7O2/c1-23-8-14-26(15-9-23)38-28(20-27(34-38)31(2,3)4)33-30(40)32-25-12-10-24(11-13-25)21-35-19-16-29(39)37(22-35)36-17-6-5-7-18-36/h8-15,20H,5-7,16-19,21-22H2,1-4H3,(H2,32,33,40).

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(4-oxo-3-piperidin-1-yl-1,3-diazinan-1-yl)methyl]phenyl]urea has a molecular weight of 543.72 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(4-oxo-3-piperidin-1-yl-1,3-diazinan-1-yl)methyl]phenyl]urea is sourced from PubChem (CID 69455087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).