1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea

C17H22N4O2 — CID 97242339

About 1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea

1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea (PubChem CID 97242339) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea
• PubChem CID: 97242339
• Molecular Formula: C17H22N4O2
• Molecular Weight: 314.39 g/mol
• Exact Mass: 314.17
• IUPAC Name: 1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea
• SMILES: C[C@@H](NC(=O)NCCc1cnn(C)c1)[C@@H]1COc2ccccc21
• InChI: InChI=1S/C17H22N4O2/c1-12(15-11-23-16-6-4-3-5-14(15)16)20-17(22)18-8-7-13-9-19-21(2)10-13/h3-6,9-10,12,15H,7-8,11H2,1-2H3,(H2,18,20,22)/t12-,15+/m1/s1
• InChIKey: FYZHFTKOSGJURJ-DOMZBBRYSA-N
• XLogP: 1.83
• TPSA: 68.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	314.39
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea?

The IUPAC name of 1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea (CID 97242339) is 1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea.

What is the SMILES notation for 1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea?

The canonical SMILES for 1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea is C[C@@H](NC(=O)NCCc1cnn(C)c1)[C@@H]1COc2ccccc21.

What is the InChIKey of 1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea?

The InChIKey is FYZHFTKOSGJURJ-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-12(15-11-23-16-6-4-3-5-14(15)16)20-17(22)18-8-7-13-9-19-21(2)10-13/h3-6,9-10,12,15H,7-8,11H2,1-2H3,(H2,18,20,22)/t12-,15+/m1/s1.

What are the key properties of 1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea?

1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea has a molecular weight of 314.39 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 97242339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).