1-(4-chlorophenyl)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]urea

C23H19ClF2N6O — CID 67331507

About 1-(4-chlorophenyl)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]urea

1-(4-chlorophenyl)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]urea (PubChem CID 67331507) has the molecular formula C23H19ClF2N6O and a molecular weight of 468.90 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]urea
• PubChem CID: 67331507
• Molecular Formula: C23H19ClF2N6O
• Molecular Weight: 468.90 g/mol
• Exact Mass: 468.13
• IUPAC Name: 1-(4-chlorophenyl)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]urea
• SMILES: O=C(Nc1ccc(Cl)cc1)Nc1cnn2ccc(N3CCCC3c3cc(F)ccc3F)nc12
• InChI: InChI=1S/C23H19ClF2N6O/c24-14-3-6-16(7-4-14)28-23(33)29-19-13-27-32-11-9-21(30-22(19)32)31-10-1-2-20(31)17-12-15(25)5-8-18(17)26/h3-9,11-13,20H,1-2,10H2,(H2,28,29,33)
• InChIKey: PYBWSZQDXHRTIN-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 74.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.90
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]urea?

The IUPAC name of 1-(4-chlorophenyl)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]urea (CID 67331507) is 1-(4-chlorophenyl)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]urea.

What is the SMILES notation for 1-(4-chlorophenyl)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]urea?

The canonical SMILES for 1-(4-chlorophenyl)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]urea is O=C(Nc1ccc(Cl)cc1)Nc1cnn2ccc(N3CCCC3c3cc(F)ccc3F)nc12.

What is the InChIKey of 1-(4-chlorophenyl)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]urea?

The InChIKey is PYBWSZQDXHRTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N6O/c24-14-3-6-16(7-4-14)28-23(33)29-19-13-27-32-11-9-21(30-22(19)32)31-10-1-2-20(31)17-12-15(25)5-8-18(17)26/h3-9,11-13,20H,1-2,10H2,(H2,28,29,33).

What are the key properties of 1-(4-chlorophenyl)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]urea?

1-(4-chlorophenyl)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]urea has a molecular weight of 468.90 g/mol, XLogP of 5.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]urea is sourced from PubChem (CID 67331507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).