1-[1-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)pyrazol-4-yl]-3-[3-(6-ethyl-3-pyridinyl)-4-methylphenyl]urea

C30H39N7O3 — CID 59190642

About 1-[1-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)pyrazol-4-yl]-3-[3-(6-ethyl-3-pyridinyl)-4-methylphenyl]urea

1-[1-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)pyrazol-4-yl]-3-[3-(6-ethyl-3-pyridinyl)-4-methylphenyl]urea (PubChem CID 59190642) has the molecular formula C30H39N7O3 and a molecular weight of 545.69 g/mol. Its IUPAC name is 1-[1-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)pyrazol-4-yl]-3-[3-(6-ethyl-3-pyridinyl)-4-methylphenyl]urea.

Molecular Properties

• Compound Name: 1-[1-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)pyrazol-4-yl]-3-[3-(6-ethyl-3-pyridinyl)-4-methylphenyl]urea
• PubChem CID: 59190642
• Molecular Formula: C30H39N7O3
• Molecular Weight: 545.69 g/mol
• Exact Mass: 545.31
• IUPAC Name: 1-[1-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)pyrazol-4-yl]-3-[3-(6-ethyl-3-pyridinyl)-4-methylphenyl]urea
• SMILES: CCc1ccc(-c2cc(NC(=O)Nc3cn(C(C)(C)C)nc3C(=O)N3CCN(C)C(=O)C3(C)C)ccc2C)cn1
• InChI: InChI=1S/C30H39N7O3/c1-9-21-13-11-20(17-31-21)23-16-22(12-10-19(23)2)32-28(40)33-24-18-37(29(3,4)5)34-25(24)26(38)36-15-14-35(8)27(39)30(36,6)7/h10-13,16-18H,9,14-15H2,1-8H3,(H2,32,33,40)
• InChIKey: CRMWUXNJLXTZKJ-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 112.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.69
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[1-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)pyrazol-4-yl]-3-[3-(6-ethyl-3-pyridinyl)-4-methylphenyl]urea?

The IUPAC name of 1-[1-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)pyrazol-4-yl]-3-[3-(6-ethyl-3-pyridinyl)-4-methylphenyl]urea (CID 59190642) is 1-[1-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)pyrazol-4-yl]-3-[3-(6-ethyl-3-pyridinyl)-4-methylphenyl]urea.

What is the SMILES notation for 1-[1-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)pyrazol-4-yl]-3-[3-(6-ethyl-3-pyridinyl)-4-methylphenyl]urea?

The canonical SMILES for 1-[1-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)pyrazol-4-yl]-3-[3-(6-ethyl-3-pyridinyl)-4-methylphenyl]urea is CCc1ccc(-c2cc(NC(=O)Nc3cn(C(C)(C)C)nc3C(=O)N3CCN(C)C(=O)C3(C)C)ccc2C)cn1.

What is the InChIKey of 1-[1-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)pyrazol-4-yl]-3-[3-(6-ethyl-3-pyridinyl)-4-methylphenyl]urea?

The InChIKey is CRMWUXNJLXTZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O3/c1-9-21-13-11-20(17-31-21)23-16-22(12-10-19(23)2)32-28(40)33-24-18-37(29(3,4)5)34-25(24)26(38)36-15-14-35(8)27(39)30(36,6)7/h10-13,16-18H,9,14-15H2,1-8H3,(H2,32,33,40).

What are the key properties of 1-[1-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)pyrazol-4-yl]-3-[3-(6-ethyl-3-pyridinyl)-4-methylphenyl]urea?

1-[1-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)pyrazol-4-yl]-3-[3-(6-ethyl-3-pyridinyl)-4-methylphenyl]urea has a molecular weight of 545.69 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)pyrazol-4-yl]-3-[3-(6-ethyl-3-pyridinyl)-4-methylphenyl]urea is sourced from PubChem (CID 59190642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).