2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]-N-[(3R)-3-pyrrolidin-1-ylbutyl]acetamide

C24H31N5O2S — CID 92714739

About 2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]-N-[(3R)-3-pyrrolidin-1-ylbutyl]acetamide

2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]-N-[(3R)-3-pyrrolidin-1-ylbutyl]acetamide (PubChem CID 92714739) has the molecular formula C24H31N5O2S and a molecular weight of 453.61 g/mol. Its IUPAC name is 2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]-N-[(3R)-3-pyrrolidin-1-ylbutyl]acetamide.

Molecular Properties

• Compound Name: 2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]-N-[(3R)-3-pyrrolidin-1-ylbutyl]acetamide
• PubChem CID: 92714739
• Molecular Formula: C24H31N5O2S
• Molecular Weight: 453.61 g/mol
• Exact Mass: 453.22
• IUPAC Name: 2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]-N-[(3R)-3-pyrrolidin-1-ylbutyl]acetamide
• SMILES: C[C@H](CCNC(=O)C[S@@](=O)Cc1cnn(-c2ccccc2)c1-n1cccc1)N1CCCC1
• InChI: InChI=1S/C24H31N5O2S/c1-20(27-13-5-6-14-27)11-12-25-23(30)19-32(31)18-21-17-26-29(22-9-3-2-4-10-22)24(21)28-15-7-8-16-28/h2-4,7-10,15-17,20H,5-6,11-14,18-19H2,1H3,(H,25,30)/t20-,32+/m1/s1
• InChIKey: YFVAXODBSQYRRF-CGKQSPDFSA-N
• XLogP: 2.90
• TPSA: 72.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.61
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]-N-[(3R)-3-pyrrolidin-1-ylbutyl]acetamide?

The IUPAC name of 2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]-N-[(3R)-3-pyrrolidin-1-ylbutyl]acetamide (CID 92714739) is 2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]-N-[(3R)-3-pyrrolidin-1-ylbutyl]acetamide.

What is the SMILES notation for 2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]-N-[(3R)-3-pyrrolidin-1-ylbutyl]acetamide?

The canonical SMILES for 2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]-N-[(3R)-3-pyrrolidin-1-ylbutyl]acetamide is C[C@H](CCNC(=O)C[S@@](=O)Cc1cnn(-c2ccccc2)c1-n1cccc1)N1CCCC1.

What is the InChIKey of 2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]-N-[(3R)-3-pyrrolidin-1-ylbutyl]acetamide?

The InChIKey is YFVAXODBSQYRRF-CGKQSPDFSA-N. The full InChI is InChI=1S/C24H31N5O2S/c1-20(27-13-5-6-14-27)11-12-25-23(30)19-32(31)18-21-17-26-29(22-9-3-2-4-10-22)24(21)28-15-7-8-16-28/h2-4,7-10,15-17,20H,5-6,11-14,18-19H2,1H3,(H,25,30)/t20-,32+/m1/s1.

What are the key properties of 2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]-N-[(3R)-3-pyrrolidin-1-ylbutyl]acetamide?

2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]-N-[(3R)-3-pyrrolidin-1-ylbutyl]acetamide has a molecular weight of 453.61 g/mol, XLogP of 2.90, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]-N-[(3R)-3-pyrrolidin-1-ylbutyl]acetamide is sourced from PubChem (CID 92714739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).