1-[1-tert-butyl-3-(2,2,4-trimethylpiperazine-1-carbonyl)pyrazol-4-yl]-3-[3-(6-ethoxy-3-pyridinyl)-4-methylphenyl]urea

C30H41N7O3 — CID 90857804

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

1-[1-tert-butyl-3-(2,2,4-trimethylpiperazine-1-carbonyl)pyrazol-4-yl]-3-[3-(6-ethoxy-3-pyridinyl)-4-methylphenyl]urea (PubChem CID 90857804) has the molecular formula C30H41N7O3 and a molecular weight of 547.70 g/mol. Its IUPAC name is 1-[1-tert-butyl-3-(2,2,4-trimethylpiperazine-1-carbonyl)pyrazol-4-yl]-3-[3-(6-ethoxy-3-pyridinyl)-4-methylphenyl]urea.

Molecular Properties

• Compound Name: 1-[1-tert-butyl-3-(2,2,4-trimethylpiperazine-1-carbonyl)pyrazol-4-yl]-3-[3-(6-ethoxy-3-pyridinyl)-4-methylphenyl]urea
• PubChem CID: 90857804
• Molecular Formula: C30H41N7O3
• Molecular Weight: 547.70 g/mol
• Exact Mass: 547.33
• IUPAC Name: 1-[1-tert-butyl-3-(2,2,4-trimethylpiperazine-1-carbonyl)pyrazol-4-yl]-3-[3-(6-ethoxy-3-pyridinyl)-4-methylphenyl]urea
• SMILES: CCOc1ccc(-c2cc(NC(=O)Nc3cn(C(C)(C)C)nc3C(=O)N3CCN(C)CC3(C)C)ccc2C)cn1
• InChI: InChI=1S/C30H41N7O3/c1-9-40-25-13-11-21(17-31-25)23-16-22(12-10-20(23)2)32-28(39)33-24-18-37(29(3,4)5)34-26(24)27(38)36-15-14-35(8)19-30(36,6)7/h10-13,16-18H,9,14-15,19H2,1-8H3,(H2,32,33,39)
• InChIKey: BVFRZAMSUAOMPD-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 104.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.70
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[1-tert-butyl-3-(2,2,4-trimethylpiperazine-1-carbonyl)pyrazol-4-yl]-3-[3-(6-ethoxy-3-pyridinyl)-4-methylphenyl]urea (CID 90857804) is 1-[1-tert-butyl-3-(2,2,4-trimethylpiperazine-1-carbonyl)pyrazol-4-yl]-3-[3-(6-ethoxy-3-pyridinyl)-4-methylphenyl]urea.

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

The canonical SMILES for 1-[1-tert-butyl-3-(2,2,4-trimethylpiperazine-1-carbonyl)pyrazol-4-yl]-3-[3-(6-ethoxy-3-pyridinyl)-4-methylphenyl]urea is CCOc1ccc(-c2cc(NC(=O)Nc3cn(C(C)(C)C)nc3C(=O)N3CCN(C)CC3(C)C)ccc2C)cn1.

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

The InChIKey is BVFRZAMSUAOMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N7O3/c1-9-40-25-13-11-21(17-31-25)23-16-22(12-10-20(23)2)32-28(39)33-24-18-37(29(3,4)5)34-26(24)27(38)36-15-14-35(8)19-30(36,6)7/h10-13,16-18H,9,14-15,19H2,1-8H3,(H2,32,33,39).

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

1-[1-tert-butyl-3-(2,2,4-trimethylpiperazine-1-carbonyl)pyrazol-4-yl]-3-[3-(6-ethoxy-3-pyridinyl)-4-methylphenyl]urea has a molecular weight of 547.70 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-tert-butyl-3-(2,2,4-trimethylpiperazine-1-carbonyl)pyrazol-4-yl]-3-[3-(6-ethoxy-3-pyridinyl)-4-methylphenyl]urea is sourced from PubChem (CID 90857804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).