1-[4-[4-[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone

C23H25N7O2 — CID 119101000

About 1-[4-[4-[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone

1-[4-[4-[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone (PubChem CID 119101000) has the molecular formula C23H25N7O2 and a molecular weight of 431.50 g/mol. Its IUPAC name is 1-[4-[4-[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone
• PubChem CID: 119101000
• Molecular Formula: C23H25N7O2
• Molecular Weight: 431.50 g/mol
• Exact Mass: 431.21
• IUPAC Name: 1-[4-[4-[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone
• SMILES: CC(=O)c1ccc(N2CCN(C(=O)C3CN(c4cc(-n5cccn5)ncn4)C3)CC2)cc1
• InChI: InChI=1S/C23H25N7O2/c1-17(31)18-3-5-20(6-4-18)27-9-11-28(12-10-27)23(32)19-14-29(15-19)21-13-22(25-16-24-21)30-8-2-7-26-30/h2-8,13,16,19H,9-12,14-15H2,1H3
• InChIKey: DBOSHJZXGNOPTE-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 87.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.50
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone?

The IUPAC name of 1-[4-[4-[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone (CID 119101000) is 1-[4-[4-[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone.

What is the SMILES notation for 1-[4-[4-[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone?

The canonical SMILES for 1-[4-[4-[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)C3CN(c4cc(-n5cccn5)ncn4)C3)CC2)cc1.

What is the InChIKey of 1-[4-[4-[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone?

The InChIKey is DBOSHJZXGNOPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O2/c1-17(31)18-3-5-20(6-4-18)27-9-11-28(12-10-27)23(32)19-14-29(15-19)21-13-22(25-16-24-21)30-8-2-7-26-30/h2-8,13,16,19H,9-12,14-15H2,1H3.

What are the key properties of 1-[4-[4-[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone?

1-[4-[4-[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 431.50 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 119101000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).