(E)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one

C22H21F2N5O2 — CID 121395051

About (E)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one

(E)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one (PubChem CID 121395051) has the molecular formula C22H21F2N5O2 and a molecular weight of 425.44 g/mol. Its IUPAC name is (E)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one
• PubChem CID: 121395051
• Molecular Formula: C22H21F2N5O2
• Molecular Weight: 425.44 g/mol
• Exact Mass: 425.17
• IUPAC Name: (E)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one
• SMILES: O=C(/C=C/c1cnn2ccc(N3CCCC3c3cc(F)ccc3F)nc12)N1CC(O)C1
• InChI: InChI=1S/C22H21F2N5O2/c23-15-4-5-18(24)17(10-15)19-2-1-8-28(19)20-7-9-29-22(26-20)14(11-25-29)3-6-21(31)27-12-16(30)13-27/h3-7,9-11,16,19,30H,1-2,8,12-13H2/b6-3+
• InChIKey: CTSFJHQLUUCENQ-ZZXKWVIFSA-N
• XLogP: 2.57
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.44
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one?

The IUPAC name of (E)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one (CID 121395051) is (E)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one is O=C(/C=C/c1cnn2ccc(N3CCCC3c3cc(F)ccc3F)nc12)N1CC(O)C1.

What is the InChIKey of (E)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one?

The InChIKey is CTSFJHQLUUCENQ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C22H21F2N5O2/c23-15-4-5-18(24)17(10-15)19-2-1-8-28(19)20-7-9-29-22(26-20)14(11-25-29)3-6-21(31)27-12-16(30)13-27/h3-7,9-11,16,19,30H,1-2,8,12-13H2/b6-3+.

What are the key properties of (E)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one?

(E)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one has a molecular weight of 425.44 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 121395051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).