1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one

C17H23N3OS — CID 95605886

About 1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one

1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one (PubChem CID 95605886) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one
• PubChem CID: 95605886
• Molecular Formula: C17H23N3OS
• Molecular Weight: 317.46 g/mol
• Exact Mass: 317.16
• IUPAC Name: 1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one
• SMILES: Cc1cc(C)n(C[C@@H]2CCCN2C(=O)CCc2cccs2)n1
• InChI: InChI=1S/C17H23N3OS/c1-13-11-14(2)20(18-13)12-15-5-3-9-19(15)17(21)8-7-16-6-4-10-22-16/h4,6,10-11,15H,3,5,7-9,12H2,1-2H3/t15-/m0/s1
• InChIKey: REDAPWXBTKNWGH-HNNXBMFYSA-N
• XLogP: 3.19
• TPSA: 38.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	317.46
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one?

The IUPAC name of 1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one (CID 95605886) is 1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one.

What is the SMILES notation for 1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one?

The canonical SMILES for 1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one is Cc1cc(C)n(C[C@@H]2CCCN2C(=O)CCc2cccs2)n1.

What is the InChIKey of 1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one?

The InChIKey is REDAPWXBTKNWGH-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-13-11-14(2)20(18-13)12-15-5-3-9-19(15)17(21)8-7-16-6-4-10-22-16/h4,6,10-11,15H,3,5,7-9,12H2,1-2H3/t15-/m0/s1.

What are the key properties of 1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one?

1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one has a molecular weight of 317.46 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 95605886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).