methyl 9-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-4-oxononanoate

C22H25BrN4O4 — CID 142870749

About methyl 9-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-4-oxononanoate

methyl 9-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-4-oxononanoate (PubChem CID 142870749) has the molecular formula C22H25BrN4O4 and a molecular weight of 489.37 g/mol. Its IUPAC name is methyl 9-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-4-oxononanoate.

Molecular Properties

• Compound Name: methyl 9-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-4-oxononanoate
• PubChem CID: 142870749
• Molecular Formula: C22H25BrN4O4
• Molecular Weight: 489.37 g/mol
• Exact Mass: 488.11
• IUPAC Name: methyl 9-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-4-oxononanoate
• SMILES: COC(=O)CCC(=O)CCCCCNc1cc(-c2ccccc2O)nc2c(Br)cnn12
• InChI: InChI=1S/C22H25BrN4O4/c1-31-21(30)11-10-15(28)7-3-2-6-12-24-20-13-18(16-8-4-5-9-19(16)29)26-22-17(23)14-25-27(20)22/h4-5,8-9,13-14,24,29H,2-3,6-7,10-12H2,1H3
• InChIKey: ZOAKXWSGFAEJHH-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 105.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.37
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 9-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-4-oxononanoate?

The IUPAC name of methyl 9-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-4-oxononanoate (CID 142870749) is methyl 9-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-4-oxononanoate.

What is the SMILES notation for methyl 9-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-4-oxononanoate?

The canonical SMILES for methyl 9-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-4-oxononanoate is COC(=O)CCC(=O)CCCCCNc1cc(-c2ccccc2O)nc2c(Br)cnn12.

What is the InChIKey of methyl 9-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-4-oxononanoate?

The InChIKey is ZOAKXWSGFAEJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O4/c1-31-21(30)11-10-15(28)7-3-2-6-12-24-20-13-18(16-8-4-5-9-19(16)29)26-22-17(23)14-25-27(20)22/h4-5,8-9,13-14,24,29H,2-3,6-7,10-12H2,1H3.

What are the key properties of methyl 9-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-4-oxononanoate?

methyl 9-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-4-oxononanoate has a molecular weight of 489.37 g/mol, XLogP of 4.36, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 9-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-4-oxononanoate is sourced from PubChem (CID 142870749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).