4-[[3-[[5-(2-chlorophenyl)-3-ethenylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]phenol

C25H26ClN5O — CID 89056006

About 4-[[3-[[5-(2-chlorophenyl)-3-ethenylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]phenol

4-[[3-[[5-(2-chlorophenyl)-3-ethenylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]phenol (PubChem CID 89056006) has the molecular formula C25H26ClN5O and a molecular weight of 447.97 g/mol. Its IUPAC name is 4-[[3-[[5-(2-chlorophenyl)-3-ethenylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]phenol.

Molecular Properties

• Compound Name: 4-[[3-[[5-(2-chlorophenyl)-3-ethenylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]phenol
• PubChem CID: 89056006
• Molecular Formula: C25H26ClN5O
• Molecular Weight: 447.97 g/mol
• Exact Mass: 447.18
• IUPAC Name: 4-[[3-[[5-(2-chlorophenyl)-3-ethenylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]phenol
• SMILES: C=Cc1cnn2c(NCCCN(C)Cc3ccc(O)cc3)cc(-c3ccccc3Cl)nc12
• InChI: InChI=1S/C25H26ClN5O/c1-3-19-16-28-31-24(15-23(29-25(19)31)21-7-4-5-8-22(21)26)27-13-6-14-30(2)17-18-9-11-20(32)12-10-18/h3-5,7-12,15-16,27,32H,1,6,13-14,17H2,2H3
• InChIKey: JVQVTKGVSJNPNF-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 65.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.97
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[5-(2-chlorophenyl)-3-ethenylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]phenol?

The IUPAC name of 4-[[3-[[5-(2-chlorophenyl)-3-ethenylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]phenol (CID 89056006) is 4-[[3-[[5-(2-chlorophenyl)-3-ethenylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]phenol.

What is the SMILES notation for 4-[[3-[[5-(2-chlorophenyl)-3-ethenylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]phenol?

The canonical SMILES for 4-[[3-[[5-(2-chlorophenyl)-3-ethenylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]phenol is C=Cc1cnn2c(NCCCN(C)Cc3ccc(O)cc3)cc(-c3ccccc3Cl)nc12.

What is the InChIKey of 4-[[3-[[5-(2-chlorophenyl)-3-ethenylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]phenol?

The InChIKey is JVQVTKGVSJNPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O/c1-3-19-16-28-31-24(15-23(29-25(19)31)21-7-4-5-8-22(21)26)27-13-6-14-30(2)17-18-9-11-20(32)12-10-18/h3-5,7-12,15-16,27,32H,1,6,13-14,17H2,2H3.

What are the key properties of 4-[[3-[[5-(2-chlorophenyl)-3-ethenylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]phenol?

4-[[3-[[5-(2-chlorophenyl)-3-ethenylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]phenol has a molecular weight of 447.97 g/mol, XLogP of 5.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[[5-(2-chlorophenyl)-3-ethenylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]phenol is sourced from PubChem (CID 89056006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).