1-[4-[(3R,4S)-4-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone

C18H31N5O — CID 96513114

About 1-[4-[(3R,4S)-4-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone

1-[4-[(3R,4S)-4-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone (PubChem CID 96513114) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-[4-[(3R,4S)-4-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(3R,4S)-4-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone
• PubChem CID: 96513114
• Molecular Formula: C18H31N5O
• Molecular Weight: 333.48 g/mol
• Exact Mass: 333.25
• IUPAC Name: 1-[4-[(3R,4S)-4-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN([C@H]2CN(Cc3ccn(C(C)C)n3)C[C@@H]2C)CC1
• InChI: InChI=1S/C18H31N5O/c1-14(2)23-6-5-17(19-23)12-20-11-15(3)18(13-20)22-9-7-21(8-10-22)16(4)24/h5-6,14-15,18H,7-13H2,1-4H3/t15-,18-/m0/s1
• InChIKey: FPVAQTURBYABHC-YJBOKZPZSA-N
• XLogP: 1.45
• TPSA: 44.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.48
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R,4S)-4-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[(3R,4S)-4-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone (CID 96513114) is 1-[4-[(3R,4S)-4-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[(3R,4S)-4-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[(3R,4S)-4-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN([C@H]2CN(Cc3ccn(C(C)C)n3)C[C@@H]2C)CC1.

What is the InChIKey of 1-[4-[(3R,4S)-4-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone?

The InChIKey is FPVAQTURBYABHC-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H31N5O/c1-14(2)23-6-5-17(19-23)12-20-11-15(3)18(13-20)22-9-7-21(8-10-22)16(4)24/h5-6,14-15,18H,7-13H2,1-4H3/t15-,18-/m0/s1.

What are the key properties of 1-[4-[(3R,4S)-4-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone?

1-[4-[(3R,4S)-4-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone has a molecular weight of 333.48 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3R,4S)-4-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 96513114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).