2-[5-tert-butyl-3-(4-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone

C25H24ClN3O3S — CID 3832132

About 2-[5-tert-butyl-3-(4-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone

2-[5-tert-butyl-3-(4-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone (PubChem CID 3832132) has the molecular formula C25H24ClN3O3S and a molecular weight of 482.01 g/mol. Its IUPAC name is 2-[5-tert-butyl-3-(4-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone.

Molecular Properties

• Compound Name: 2-[5-tert-butyl-3-(4-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone
• PubChem CID: 3832132
• Molecular Formula: C25H24ClN3O3S
• Molecular Weight: 482.01 g/mol
• Exact Mass: 481.12
• IUPAC Name: 2-[5-tert-butyl-3-(4-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone
• SMILES: Cc1nn2c(SCC(=O)c3ccc(O)c(O)c3)cc(C(C)(C)C)nc2c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C25H24ClN3O3S/c1-14-23(15-5-8-17(26)9-6-15)24-27-21(25(2,3)4)12-22(29(24)28-14)33-13-20(32)16-7-10-18(30)19(31)11-16/h5-12,30-31H,13H2,1-4H3
• InChIKey: MSNMWNSWTAAMLC-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 87.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.01
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-tert-butyl-3-(4-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone?

The IUPAC name of 2-[5-tert-butyl-3-(4-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone (CID 3832132) is 2-[5-tert-butyl-3-(4-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone.

What is the SMILES notation for 2-[5-tert-butyl-3-(4-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone?

The canonical SMILES for 2-[5-tert-butyl-3-(4-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone is Cc1nn2c(SCC(=O)c3ccc(O)c(O)c3)cc(C(C)(C)C)nc2c1-c1ccc(Cl)cc1.

What is the InChIKey of 2-[5-tert-butyl-3-(4-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone?

The InChIKey is MSNMWNSWTAAMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O3S/c1-14-23(15-5-8-17(26)9-6-15)24-27-21(25(2,3)4)12-22(29(24)28-14)33-13-20(32)16-7-10-18(30)19(31)11-16/h5-12,30-31H,13H2,1-4H3.

What are the key properties of 2-[5-tert-butyl-3-(4-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone?

2-[5-tert-butyl-3-(4-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone has a molecular weight of 482.01 g/mol, XLogP of 6.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-tert-butyl-3-(4-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone is sourced from PubChem (CID 3832132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).