1-[1-[1-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]azetidin-3-yl]pyrazol-4-yl]pyrrolidin-2-one

C16H24N4O4 — CID 126945561

About 1-[1-[1-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]azetidin-3-yl]pyrazol-4-yl]pyrrolidin-2-one

1-[1-[1-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]azetidin-3-yl]pyrazol-4-yl]pyrrolidin-2-one (PubChem CID 126945561) has the molecular formula C16H24N4O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is 1-[1-[1-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]azetidin-3-yl]pyrazol-4-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[1-[1-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]azetidin-3-yl]pyrazol-4-yl]pyrrolidin-2-one
• PubChem CID: 126945561
• Molecular Formula: C16H24N4O4
• Molecular Weight: 336.39 g/mol
• Exact Mass: 336.18
• IUPAC Name: 1-[1-[1-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]azetidin-3-yl]pyrazol-4-yl]pyrrolidin-2-one
• SMILES: O=C1CCCN1c1cnn(C2CN(CC3(O)COCCOC3)C2)c1
• InChI: InChI=1S/C16H24N4O4/c21-15-2-1-3-19(15)13-6-17-20(9-13)14-7-18(8-14)10-16(22)11-23-4-5-24-12-16/h6,9,14,22H,1-5,7-8,10-12H2
• InChIKey: QUTGCSRLEARRAW-UHFFFAOYSA-N
• XLogP: -0.36
• TPSA: 80.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.39
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]azetidin-3-yl]pyrazol-4-yl]pyrrolidin-2-one?

The IUPAC name of 1-[1-[1-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]azetidin-3-yl]pyrazol-4-yl]pyrrolidin-2-one (CID 126945561) is 1-[1-[1-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]azetidin-3-yl]pyrazol-4-yl]pyrrolidin-2-one.

What is the SMILES notation for 1-[1-[1-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]azetidin-3-yl]pyrazol-4-yl]pyrrolidin-2-one?

The canonical SMILES for 1-[1-[1-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]azetidin-3-yl]pyrazol-4-yl]pyrrolidin-2-one is O=C1CCCN1c1cnn(C2CN(CC3(O)COCCOC3)C2)c1.

What is the InChIKey of 1-[1-[1-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]azetidin-3-yl]pyrazol-4-yl]pyrrolidin-2-one?

The InChIKey is QUTGCSRLEARRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O4/c21-15-2-1-3-19(15)13-6-17-20(9-13)14-7-18(8-14)10-16(22)11-23-4-5-24-12-16/h6,9,14,22H,1-5,7-8,10-12H2.

What are the key properties of 1-[1-[1-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]azetidin-3-yl]pyrazol-4-yl]pyrrolidin-2-one?

1-[1-[1-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]azetidin-3-yl]pyrazol-4-yl]pyrrolidin-2-one has a molecular weight of 336.39 g/mol, XLogP of -0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[1-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]azetidin-3-yl]pyrazol-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 126945561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).