1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]urea

C29H38N6O2 — CID 69110777

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]urea (PubChem CID 69110777) has the molecular formula C29H38N6O2 and a molecular weight of 502.66 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]urea
• PubChem CID: 69110777
• Molecular Formula: C29H38N6O2
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.31
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)cc2)cc1
• InChI: InChI=1S/C29H38N6O2/c1-20(2)27(36)34-17-15-33(16-18-34)23-13-9-22(10-14-23)30-28(37)31-26-19-25(29(4,5)6)32-35(26)24-11-7-21(3)8-12-24/h7-14,19-20H,15-18H2,1-6H3,(H2,30,31,37)
• InChIKey: ZBXZIUCXUSMQGJ-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 82.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.66
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]urea (CID 69110777) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]urea.

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

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)cc2)cc1.

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

The InChIKey is ZBXZIUCXUSMQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O2/c1-20(2)27(36)34-17-15-33(16-18-34)23-13-9-22(10-14-23)30-28(37)31-26-19-25(29(4,5)6)32-35(26)24-11-7-21(3)8-12-24/h7-14,19-20H,15-18H2,1-6H3,(H2,30,31,37).

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]urea has a molecular weight of 502.66 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 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-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]urea is sourced from PubChem (CID 69110777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).