1-[1-(1,3-benzoxazol-5-yl)-3-tert-butylpyrazol-5-yl]-3-[3-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea

C29H26N6O3 — CID 69295214

About 1-[1-(1,3-benzoxazol-5-yl)-3-tert-butylpyrazol-5-yl]-3-[3-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea

1-[1-(1,3-benzoxazol-5-yl)-3-tert-butylpyrazol-5-yl]-3-[3-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea (PubChem CID 69295214) has the molecular formula C29H26N6O3 and a molecular weight of 506.57 g/mol. Its IUPAC name is 1-[1-(1,3-benzoxazol-5-yl)-3-tert-butylpyrazol-5-yl]-3-[3-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzoxazol-5-yl)-3-tert-butylpyrazol-5-yl]-3-[3-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
• PubChem CID: 69295214
• Molecular Formula: C29H26N6O3
• Molecular Weight: 506.57 g/mol
• Exact Mass: 506.21
• IUPAC Name: 1-[1-(1,3-benzoxazol-5-yl)-3-tert-butylpyrazol-5-yl]-3-[3-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2cccc(-c3cccc4c3CNC4=O)c2)n(-c2ccc3ocnc3c2)n1
• InChI: InChI=1S/C29H26N6O3/c1-29(2,3)25-14-26(35(34-25)19-10-11-24-23(13-19)31-16-38-24)33-28(37)32-18-7-4-6-17(12-18)20-8-5-9-21-22(20)15-30-27(21)36/h4-14,16H,15H2,1-3H3,(H,30,36)(H2,32,33,37)
• InChIKey: DSKWDJJQQRVQLK-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 114.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.57
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzoxazol-5-yl)-3-tert-butylpyrazol-5-yl]-3-[3-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?

The IUPAC name of 1-[1-(1,3-benzoxazol-5-yl)-3-tert-butylpyrazol-5-yl]-3-[3-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea (CID 69295214) is 1-[1-(1,3-benzoxazol-5-yl)-3-tert-butylpyrazol-5-yl]-3-[3-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea.

What is the SMILES notation for 1-[1-(1,3-benzoxazol-5-yl)-3-tert-butylpyrazol-5-yl]-3-[3-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?

The canonical SMILES for 1-[1-(1,3-benzoxazol-5-yl)-3-tert-butylpyrazol-5-yl]-3-[3-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2cccc(-c3cccc4c3CNC4=O)c2)n(-c2ccc3ocnc3c2)n1.

What is the InChIKey of 1-[1-(1,3-benzoxazol-5-yl)-3-tert-butylpyrazol-5-yl]-3-[3-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?

The InChIKey is DSKWDJJQQRVQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O3/c1-29(2,3)25-14-26(35(34-25)19-10-11-24-23(13-19)31-16-38-24)33-28(37)32-18-7-4-6-17(12-18)20-8-5-9-21-22(20)15-30-27(21)36/h4-14,16H,15H2,1-3H3,(H,30,36)(H2,32,33,37).

What are the key properties of 1-[1-(1,3-benzoxazol-5-yl)-3-tert-butylpyrazol-5-yl]-3-[3-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?

1-[1-(1,3-benzoxazol-5-yl)-3-tert-butylpyrazol-5-yl]-3-[3-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea has a molecular weight of 506.57 g/mol, XLogP of 5.87, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,3-benzoxazol-5-yl)-3-tert-butylpyrazol-5-yl]-3-[3-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea is sourced from PubChem (CID 69295214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).