4-[[(3R)-3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

C24H32N4O3 — CID 98567991

About 4-[[(3R)-3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[(3R)-3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 98567991) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is 4-[[(3R)-3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: 4-[[(3R)-3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
• PubChem CID: 98567991
• Molecular Formula: C24H32N4O3
• Molecular Weight: 424.55 g/mol
• Exact Mass: 424.25
• IUPAC Name: 4-[[(3R)-3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
• SMILES: Cc1ccc(CN2CCN(Cc3c(C)n(C)n(-c4ccccc4)c3=O)C[C@H]2CCO)o1
• InChI: InChI=1S/C24H32N4O3/c1-18-9-10-22(31-18)16-27-13-12-26(15-21(27)11-14-29)17-23-19(2)25(3)28(24(23)30)20-7-5-4-6-8-20/h4-10,21,29H,11-17H2,1-3H3/t21-/m1/s1
• InChIKey: WIPCYHYBRZMSLP-OAQYLSRUSA-N
• XLogP: 2.45
• TPSA: 66.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.55
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?

The IUPAC name of 4-[[(3R)-3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 98567991) is 4-[[(3R)-3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

What is the SMILES notation for 4-[[(3R)-3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?

The canonical SMILES for 4-[[(3R)-3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1ccc(CN2CCN(Cc3c(C)n(C)n(-c4ccccc4)c3=O)C[C@H]2CCO)o1.

What is the InChIKey of 4-[[(3R)-3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?

The InChIKey is WIPCYHYBRZMSLP-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-18-9-10-22(31-18)16-27-13-12-26(15-21(27)11-14-29)17-23-19(2)25(3)28(24(23)30)20-7-5-4-6-8-20/h4-10,21,29H,11-17H2,1-3H3/t21-/m1/s1.

What are the key properties of 4-[[(3R)-3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?

4-[[(3R)-3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 424.55 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3R)-3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 98567991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).