[[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[2-(1-methylazetidin-3-yl)tetrazol-5-yl]methyl]pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol

C23H22ClF2N11O2 — CID 155421348

About [[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[2-(1-methylazetidin-3-yl)tetrazol-5-yl]methyl]pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol

[[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[2-(1-methylazetidin-3-yl)tetrazol-5-yl]methyl]pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol (PubChem CID 155421348) has the molecular formula C23H22ClF2N11O2 and a molecular weight of 557.95 g/mol. Its IUPAC name is [[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[2-(1-methylazetidin-3-yl)tetrazol-5-yl]methyl]pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol.

Molecular Properties

• Compound Name: [[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[2-(1-methylazetidin-3-yl)tetrazol-5-yl]methyl]pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol
• PubChem CID: 155421348
• Molecular Formula: C23H22ClF2N11O2
• Molecular Weight: 557.95 g/mol
• Exact Mass: 557.16
• IUPAC Name: [[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[2-(1-methylazetidin-3-yl)tetrazol-5-yl]methyl]pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol
• SMILES: CN1CC(n2nnc(Cn3cc(NC(O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)n2)C1
• InChI: InChI=1S/C23H22ClF2N11O2/c1-34-9-14(10-34)37-31-19(30-33-37)12-35-11-17(29-22(38)16-8-28-36-6-2-5-27-21(16)36)20(32-35)15-7-13(24)3-4-18(15)39-23(25)26/h2-8,11,14,22-23,29,38H,9-10,12H2,1H3
• InChIKey: HDSBBSODGPCHMZ-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 136.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.95
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[2-(1-methylazetidin-3-yl)tetrazol-5-yl]methyl]pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol?

The IUPAC name of [[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[2-(1-methylazetidin-3-yl)tetrazol-5-yl]methyl]pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol (CID 155421348) is [[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[2-(1-methylazetidin-3-yl)tetrazol-5-yl]methyl]pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol.

What is the SMILES notation for [[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[2-(1-methylazetidin-3-yl)tetrazol-5-yl]methyl]pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol?

The canonical SMILES for [[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[2-(1-methylazetidin-3-yl)tetrazol-5-yl]methyl]pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol is CN1CC(n2nnc(Cn3cc(NC(O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)n2)C1.

What is the InChIKey of [[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[2-(1-methylazetidin-3-yl)tetrazol-5-yl]methyl]pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol?

The InChIKey is HDSBBSODGPCHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF2N11O2/c1-34-9-14(10-34)37-31-19(30-33-37)12-35-11-17(29-22(38)16-8-28-36-6-2-5-27-21(16)36)20(32-35)15-7-13(24)3-4-18(15)39-23(25)26/h2-8,11,14,22-23,29,38H,9-10,12H2,1H3.

What are the key properties of [[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[2-(1-methylazetidin-3-yl)tetrazol-5-yl]methyl]pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol?

[[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[2-(1-methylazetidin-3-yl)tetrazol-5-yl]methyl]pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol has a molecular weight of 557.95 g/mol, XLogP of 2.47, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[2-(1-methylazetidin-3-yl)tetrazol-5-yl]methyl]pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol is sourced from PubChem (CID 155421348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).