3-bromo-5-(2-chlorophenyl)-N-[3-(4-iodopentoxy)propyl]pyrazolo[1,5-a]pyrimidin-7-amine

C20H23BrClIN4O — CID 143441194

About 3-bromo-5-(2-chlorophenyl)-N-[3-(4-iodopentoxy)propyl]pyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-5-(2-chlorophenyl)-N-[3-(4-iodopentoxy)propyl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 143441194) has the molecular formula C20H23BrClIN4O and a molecular weight of 577.69 g/mol. Its IUPAC name is 3-bromo-5-(2-chlorophenyl)-N-[3-(4-iodopentoxy)propyl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 3-bromo-5-(2-chlorophenyl)-N-[3-(4-iodopentoxy)propyl]pyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 143441194
• Molecular Formula: C20H23BrClIN4O
• Molecular Weight: 577.69 g/mol
• Exact Mass: 575.98
• IUPAC Name: 3-bromo-5-(2-chlorophenyl)-N-[3-(4-iodopentoxy)propyl]pyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: CC(I)CCCOCCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12
• InChI: InChI=1S/C20H23BrClIN4O/c1-14(23)6-4-10-28-11-5-9-24-19-12-18(15-7-2-3-8-17(15)22)26-20-16(21)13-25-27(19)20/h2-3,7-8,12-14,24H,4-6,9-11H2,1H3
• InChIKey: XWJWQTUPHBXELK-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 51.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.69
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-chlorophenyl)-N-[3-(4-iodopentoxy)propyl]pyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of 3-bromo-5-(2-chlorophenyl)-N-[3-(4-iodopentoxy)propyl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 143441194) is 3-bromo-5-(2-chlorophenyl)-N-[3-(4-iodopentoxy)propyl]pyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for 3-bromo-5-(2-chlorophenyl)-N-[3-(4-iodopentoxy)propyl]pyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for 3-bromo-5-(2-chlorophenyl)-N-[3-(4-iodopentoxy)propyl]pyrazolo[1,5-a]pyrimidin-7-amine is CC(I)CCCOCCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12.

What is the InChIKey of 3-bromo-5-(2-chlorophenyl)-N-[3-(4-iodopentoxy)propyl]pyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is XWJWQTUPHBXELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrClIN4O/c1-14(23)6-4-10-28-11-5-9-24-19-12-18(15-7-2-3-8-17(15)22)26-20-16(21)13-25-27(19)20/h2-3,7-8,12-14,24H,4-6,9-11H2,1H3.

What are the key properties of 3-bromo-5-(2-chlorophenyl)-N-[3-(4-iodopentoxy)propyl]pyrazolo[1,5-a]pyrimidin-7-amine?

3-bromo-5-(2-chlorophenyl)-N-[3-(4-iodopentoxy)propyl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 577.69 g/mol, XLogP of 6.23, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-(2-chlorophenyl)-N-[3-(4-iodopentoxy)propyl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 143441194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).