1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea

C28H26FN5O2 — CID 69295281

About 1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea

1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea (PubChem CID 69295281) has the molecular formula C28H26FN5O2 and a molecular weight of 483.55 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
• PubChem CID: 69295281
• Molecular Formula: C28H26FN5O2
• Molecular Weight: 483.55 g/mol
• Exact Mass: 483.21
• IUPAC Name: 1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)n(-c2cccc(F)c2)n1
• InChI: InChI=1S/C28H26FN5O2/c1-28(2,3)24-15-25(34(33-24)20-7-4-6-18(29)14-20)32-27(36)31-19-12-10-17(11-13-19)21-8-5-9-22-23(21)16-30-26(22)35/h4-15H,16H2,1-3H3,(H,30,35)(H2,31,32,36)
• InChIKey: XAVCKADKJGOSTD-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 88.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.55
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea (CID 69295281) is 1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea.

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

The canonical SMILES for 1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)n(-c2cccc(F)c2)n1.

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

The InChIKey is XAVCKADKJGOSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O2/c1-28(2,3)24-15-25(34(33-24)20-7-4-6-18(29)14-20)32-27(36)31-19-12-10-17(11-13-19)21-8-5-9-22-23(21)16-30-26(22)35/h4-15H,16H2,1-3H3,(H,30,35)(H2,31,32,36).

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

1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea has a molecular weight of 483.55 g/mol, XLogP of 5.86, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea is sourced from PubChem (CID 69295281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).