ethyl 2-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate

C24H22ClN3O2 — CID 66964756

About ethyl 2-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate

ethyl 2-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate (PubChem CID 66964756) has the molecular formula C24H22ClN3O2 and a molecular weight of 419.91 g/mol. Its IUPAC name is ethyl 2-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate.

Molecular Properties

• Compound Name: ethyl 2-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate
• PubChem CID: 66964756
• Molecular Formula: C24H22ClN3O2
• Molecular Weight: 419.91 g/mol
• Exact Mass: 419.14
• IUPAC Name: ethyl 2-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate
• SMILES: CCOC(=O)C(C)(Cc1ccccc1)c1ccnc2c(-c3cccc(Cl)c3)cnn12
• InChI: InChI=1S/C24H22ClN3O2/c1-3-30-23(29)24(2,15-17-8-5-4-6-9-17)21-12-13-26-22-20(16-27-28(21)22)18-10-7-11-19(25)14-18/h4-14,16H,3,15H2,1-2H3
• InChIKey: AANQFGKCUNPFMY-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 56.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.91
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate?

The IUPAC name of ethyl 2-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate (CID 66964756) is ethyl 2-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate.

What is the SMILES notation for ethyl 2-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate?

The canonical SMILES for ethyl 2-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate is CCOC(=O)C(C)(Cc1ccccc1)c1ccnc2c(-c3cccc(Cl)c3)cnn12.

What is the InChIKey of ethyl 2-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate?

The InChIKey is AANQFGKCUNPFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O2/c1-3-30-23(29)24(2,15-17-8-5-4-6-9-17)21-12-13-26-22-20(16-27-28(21)22)18-10-7-11-19(25)14-18/h4-14,16H,3,15H2,1-2H3.

What are the key properties of ethyl 2-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate?

ethyl 2-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate has a molecular weight of 419.91 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 66964756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).