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

C33H39N7O2 — CID 68823574

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[2-(5-methylpyrazin-2-yl)-2-oxo-1-piperidin-4-ylethyl]phenyl]urea (PubChem CID 68823574) has the molecular formula C33H39N7O2 and a molecular weight of 565.72 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[2-(5-methylpyrazin-2-yl)-2-oxo-1-piperidin-4-ylethyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[2-(5-methylpyrazin-2-yl)-2-oxo-1-piperidin-4-ylethyl]phenyl]urea
• PubChem CID: 68823574
• Molecular Formula: C33H39N7O2
• Molecular Weight: 565.72 g/mol
• Exact Mass: 565.32
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[2-(5-methylpyrazin-2-yl)-2-oxo-1-piperidin-4-ylethyl]phenyl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2C(C(=O)c2cnc(C)cn2)C2CCNCC2)cc1
• InChI: InChI=1S/C33H39N7O2/c1-21-10-12-24(13-11-21)40-29(18-28(39-40)33(3,4)5)38-32(42)37-26-9-7-6-8-25(26)30(23-14-16-34-17-15-23)31(41)27-20-35-22(2)19-36-27/h6-13,18-20,23,30,34H,14-17H2,1-5H3,(H2,37,38,42)
• InChIKey: RALCKALROVQNQJ-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 113.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.72
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[2-(5-methylpyrazin-2-yl)-2-oxo-1-piperidin-4-ylethyl]phenyl]urea (CID 68823574) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[2-(5-methylpyrazin-2-yl)-2-oxo-1-piperidin-4-ylethyl]phenyl]urea.

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

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[2-(5-methylpyrazin-2-yl)-2-oxo-1-piperidin-4-ylethyl]phenyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2C(C(=O)c2cnc(C)cn2)C2CCNCC2)cc1.

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

The InChIKey is RALCKALROVQNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N7O2/c1-21-10-12-24(13-11-21)40-29(18-28(39-40)33(3,4)5)38-32(42)37-26-9-7-6-8-25(26)30(23-14-16-34-17-15-23)31(41)27-20-35-22(2)19-36-27/h6-13,18-20,23,30,34H,14-17H2,1-5H3,(H2,37,38,42).

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[2-(5-methylpyrazin-2-yl)-2-oxo-1-piperidin-4-ylethyl]phenyl]urea has a molecular weight of 565.72 g/mol, XLogP of 6.19, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[2-(5-methylpyrazin-2-yl)-2-oxo-1-piperidin-4-ylethyl]phenyl]urea is sourced from PubChem (CID 68823574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).