5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(4-thiophen-3-ylpyrazol-1-yl)pyrazolo[1,5-a]pyrimidine

C23H18F2N6S — CID 148730067

About 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(4-thiophen-3-ylpyrazol-1-yl)pyrazolo[1,5-a]pyrimidine

5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(4-thiophen-3-ylpyrazol-1-yl)pyrazolo[1,5-a]pyrimidine (PubChem CID 148730067) has the molecular formula C23H18F2N6S and a molecular weight of 448.50 g/mol. Its IUPAC name is 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(4-thiophen-3-ylpyrazol-1-yl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(4-thiophen-3-ylpyrazol-1-yl)pyrazolo[1,5-a]pyrimidine
• PubChem CID: 148730067
• Molecular Formula: C23H18F2N6S
• Molecular Weight: 448.50 g/mol
• Exact Mass: 448.13
• IUPAC Name: 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(4-thiophen-3-ylpyrazol-1-yl)pyrazolo[1,5-a]pyrimidine
• SMILES: Fc1ccc(F)c([C@H]2CCCN2c2ccn3ncc(-n4cc(-c5ccsc5)cn4)c3n2)c1
• InChI: InChI=1S/C23H18F2N6S/c24-17-3-4-19(25)18(10-17)20-2-1-7-29(20)22-5-8-30-23(28-22)21(12-27-30)31-13-16(11-26-31)15-6-9-32-14-15/h3-6,8-14,20H,1-2,7H2/t20-/m1/s1
• InChIKey: OAUDLINPJVTIOT-HXUWFJFHSA-N
• XLogP: 5.26
• TPSA: 51.25 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.50
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(4-thiophen-3-ylpyrazol-1-yl)pyrazolo[1,5-a]pyrimidine?

The IUPAC name of 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(4-thiophen-3-ylpyrazol-1-yl)pyrazolo[1,5-a]pyrimidine (CID 148730067) is 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(4-thiophen-3-ylpyrazol-1-yl)pyrazolo[1,5-a]pyrimidine.

What is the SMILES notation for 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(4-thiophen-3-ylpyrazol-1-yl)pyrazolo[1,5-a]pyrimidine?

The canonical SMILES for 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(4-thiophen-3-ylpyrazol-1-yl)pyrazolo[1,5-a]pyrimidine is Fc1ccc(F)c([C@H]2CCCN2c2ccn3ncc(-n4cc(-c5ccsc5)cn4)c3n2)c1.

What is the InChIKey of 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(4-thiophen-3-ylpyrazol-1-yl)pyrazolo[1,5-a]pyrimidine?

The InChIKey is OAUDLINPJVTIOT-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H18F2N6S/c24-17-3-4-19(25)18(10-17)20-2-1-7-29(20)22-5-8-30-23(28-22)21(12-27-30)31-13-16(11-26-31)15-6-9-32-14-15/h3-6,8-14,20H,1-2,7H2/t20-/m1/s1.

What are the key properties of 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(4-thiophen-3-ylpyrazol-1-yl)pyrazolo[1,5-a]pyrimidine?

5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(4-thiophen-3-ylpyrazol-1-yl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 448.50 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(4-thiophen-3-ylpyrazol-1-yl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 148730067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).