1-[1-[1-[2-(1,2-benzoxazol-3-yl)acetyl]pyrrolidin-3-yl]pyrazol-4-yl]-3-methylimidazolidin-2-one

C20H22N6O3 — CID 126948571

About 1-[1-[1-[2-(1,2-benzoxazol-3-yl)acetyl]pyrrolidin-3-yl]pyrazol-4-yl]-3-methylimidazolidin-2-one

1-[1-[1-[2-(1,2-benzoxazol-3-yl)acetyl]pyrrolidin-3-yl]pyrazol-4-yl]-3-methylimidazolidin-2-one (PubChem CID 126948571) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is 1-[1-[1-[2-(1,2-benzoxazol-3-yl)acetyl]pyrrolidin-3-yl]pyrazol-4-yl]-3-methylimidazolidin-2-one.

Molecular Properties

• Compound Name: 1-[1-[1-[2-(1,2-benzoxazol-3-yl)acetyl]pyrrolidin-3-yl]pyrazol-4-yl]-3-methylimidazolidin-2-one
• PubChem CID: 126948571
• Molecular Formula: C20H22N6O3
• Molecular Weight: 394.44 g/mol
• Exact Mass: 394.18
• IUPAC Name: 1-[1-[1-[2-(1,2-benzoxazol-3-yl)acetyl]pyrrolidin-3-yl]pyrazol-4-yl]-3-methylimidazolidin-2-one
• SMILES: CN1CCN(c2cnn(C3CCN(C(=O)Cc4noc5ccccc45)C3)c2)C1=O
• InChI: InChI=1S/C20H22N6O3/c1-23-8-9-25(20(23)28)15-11-21-26(13-15)14-6-7-24(12-14)19(27)10-17-16-4-2-3-5-18(16)29-22-17/h2-5,11,13-14H,6-10,12H2,1H3
• InChIKey: OWEUZMLPZKMNFQ-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 87.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.44
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[2-(1,2-benzoxazol-3-yl)acetyl]pyrrolidin-3-yl]pyrazol-4-yl]-3-methylimidazolidin-2-one?

The IUPAC name of 1-[1-[1-[2-(1,2-benzoxazol-3-yl)acetyl]pyrrolidin-3-yl]pyrazol-4-yl]-3-methylimidazolidin-2-one (CID 126948571) is 1-[1-[1-[2-(1,2-benzoxazol-3-yl)acetyl]pyrrolidin-3-yl]pyrazol-4-yl]-3-methylimidazolidin-2-one.

What is the SMILES notation for 1-[1-[1-[2-(1,2-benzoxazol-3-yl)acetyl]pyrrolidin-3-yl]pyrazol-4-yl]-3-methylimidazolidin-2-one?

The canonical SMILES for 1-[1-[1-[2-(1,2-benzoxazol-3-yl)acetyl]pyrrolidin-3-yl]pyrazol-4-yl]-3-methylimidazolidin-2-one is CN1CCN(c2cnn(C3CCN(C(=O)Cc4noc5ccccc45)C3)c2)C1=O.

What is the InChIKey of 1-[1-[1-[2-(1,2-benzoxazol-3-yl)acetyl]pyrrolidin-3-yl]pyrazol-4-yl]-3-methylimidazolidin-2-one?

The InChIKey is OWEUZMLPZKMNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-23-8-9-25(20(23)28)15-11-21-26(13-15)14-6-7-24(12-14)19(27)10-17-16-4-2-3-5-18(16)29-22-17/h2-5,11,13-14H,6-10,12H2,1H3.

What are the key properties of 1-[1-[1-[2-(1,2-benzoxazol-3-yl)acetyl]pyrrolidin-3-yl]pyrazol-4-yl]-3-methylimidazolidin-2-one?

1-[1-[1-[2-(1,2-benzoxazol-3-yl)acetyl]pyrrolidin-3-yl]pyrazol-4-yl]-3-methylimidazolidin-2-one has a molecular weight of 394.44 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[1-[2-(1,2-benzoxazol-3-yl)acetyl]pyrrolidin-3-yl]pyrazol-4-yl]-3-methylimidazolidin-2-one is sourced from PubChem (CID 126948571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).