benzyl 3-[7-methylsulfinyl-3-[(E)-2-phenylethenyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

C28H28N4O3S — CID 58972420

About benzyl 3-[7-methylsulfinyl-3-[(E)-2-phenylethenyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

benzyl 3-[7-methylsulfinyl-3-[(E)-2-phenylethenyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 58972420) has the molecular formula C28H28N4O3S and a molecular weight of 500.62 g/mol. Its IUPAC name is benzyl 3-[7-methylsulfinyl-3-[(E)-2-phenylethenyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-[7-methylsulfinyl-3-[(E)-2-phenylethenyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
• PubChem CID: 58972420
• Molecular Formula: C28H28N4O3S
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.19
• IUPAC Name: benzyl 3-[7-methylsulfinyl-3-[(E)-2-phenylethenyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
• SMILES: CS(=O)c1cc(C2CCCN(C(=O)OCc3ccccc3)C2)nc2c(/C=C/c3ccccc3)cnn12
• InChI: InChI=1S/C28H28N4O3S/c1-36(34)26-17-25(30-27-23(18-29-32(26)27)15-14-21-9-4-2-5-10-21)24-13-8-16-31(19-24)28(33)35-20-22-11-6-3-7-12-22/h2-7,9-12,14-15,17-18,24H,8,13,16,19-20H2,1H3/b15-14+
• InChIKey: PZQSPGLDQWAXIG-CCEZHUSRSA-N
• XLogP: 5.15
• TPSA: 76.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[7-methylsulfinyl-3-[(E)-2-phenylethenyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?

The IUPAC name of benzyl 3-[7-methylsulfinyl-3-[(E)-2-phenylethenyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (CID 58972420) is benzyl 3-[7-methylsulfinyl-3-[(E)-2-phenylethenyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

What is the SMILES notation for benzyl 3-[7-methylsulfinyl-3-[(E)-2-phenylethenyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?

The canonical SMILES for benzyl 3-[7-methylsulfinyl-3-[(E)-2-phenylethenyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is CS(=O)c1cc(C2CCCN(C(=O)OCc3ccccc3)C2)nc2c(/C=C/c3ccccc3)cnn12.

What is the InChIKey of benzyl 3-[7-methylsulfinyl-3-[(E)-2-phenylethenyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?

The InChIKey is PZQSPGLDQWAXIG-CCEZHUSRSA-N. The full InChI is InChI=1S/C28H28N4O3S/c1-36(34)26-17-25(30-27-23(18-29-32(26)27)15-14-21-9-4-2-5-10-21)24-13-8-16-31(19-24)28(33)35-20-22-11-6-3-7-12-22/h2-7,9-12,14-15,17-18,24H,8,13,16,19-20H2,1H3/b15-14+.

What are the key properties of benzyl 3-[7-methylsulfinyl-3-[(E)-2-phenylethenyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?

benzyl 3-[7-methylsulfinyl-3-[(E)-2-phenylethenyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 500.62 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[7-methylsulfinyl-3-[(E)-2-phenylethenyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58972420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).