4-[3-(5-methylpyrazol-1-yl)propanoyl]-1-propyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one

C26H31N5O2 — CID 110250582

About 4-[3-(5-methylpyrazol-1-yl)propanoyl]-1-propyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one

4-[3-(5-methylpyrazol-1-yl)propanoyl]-1-propyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one (PubChem CID 110250582) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 4-[3-(5-methylpyrazol-1-yl)propanoyl]-1-propyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one.

Molecular Properties

• Compound Name: 4-[3-(5-methylpyrazol-1-yl)propanoyl]-1-propyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
• PubChem CID: 110250582
• Molecular Formula: C26H31N5O2
• Molecular Weight: 445.57 g/mol
• Exact Mass: 445.25
• IUPAC Name: 4-[3-(5-methylpyrazol-1-yl)propanoyl]-1-propyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
• SMILES: CCCN1CCN(C(=O)CCn2nccc2C)C(Cc2ccc(-c3cccnc3)cc2)C1=O
• InChI: InChI=1S/C26H31N5O2/c1-3-14-29-16-17-30(25(32)11-15-31-20(2)10-13-28-31)24(26(29)33)18-21-6-8-22(9-7-21)23-5-4-12-27-19-23/h4-10,12-13,19,24H,3,11,14-18H2,1-2H3
• InChIKey: DTAFXAFEMJJGMR-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 71.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.57
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-methylpyrazol-1-yl)propanoyl]-1-propyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one?

The IUPAC name of 4-[3-(5-methylpyrazol-1-yl)propanoyl]-1-propyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one (CID 110250582) is 4-[3-(5-methylpyrazol-1-yl)propanoyl]-1-propyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one.

What is the SMILES notation for 4-[3-(5-methylpyrazol-1-yl)propanoyl]-1-propyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one?

The canonical SMILES for 4-[3-(5-methylpyrazol-1-yl)propanoyl]-1-propyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one is CCCN1CCN(C(=O)CCn2nccc2C)C(Cc2ccc(-c3cccnc3)cc2)C1=O.

What is the InChIKey of 4-[3-(5-methylpyrazol-1-yl)propanoyl]-1-propyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one?

The InChIKey is DTAFXAFEMJJGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-3-14-29-16-17-30(25(32)11-15-31-20(2)10-13-28-31)24(26(29)33)18-21-6-8-22(9-7-21)23-5-4-12-27-19-23/h4-10,12-13,19,24H,3,11,14-18H2,1-2H3.

What are the key properties of 4-[3-(5-methylpyrazol-1-yl)propanoyl]-1-propyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one?

4-[3-(5-methylpyrazol-1-yl)propanoyl]-1-propyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one has a molecular weight of 445.57 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(5-methylpyrazol-1-yl)propanoyl]-1-propyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 110250582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).