2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-(3-hydroxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone

C24H30F2N6O2 — CID 160995326

About 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-(3-hydroxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone

2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-(3-hydroxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone (PubChem CID 160995326) has the molecular formula C24H30F2N6O2 and a molecular weight of 472.54 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-(3-hydroxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-(3-hydroxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
• PubChem CID: 160995326
• Molecular Formula: C24H30F2N6O2
• Molecular Weight: 472.54 g/mol
• Exact Mass: 472.24
• IUPAC Name: 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-(3-hydroxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
• SMILES: CC(C)C1CCC(n2cc(CC(=O)c3cnn4ccc(N5CC(O)C5)nc34)c(C(F)F)n2)CC1
• InChI: InChI=1S/C24H30F2N6O2/c1-14(2)15-3-5-17(6-4-15)32-11-16(22(29-32)23(25)26)9-20(34)19-10-27-31-8-7-21(28-24(19)31)30-12-18(33)13-30/h7-8,10-11,14-15,17-18,23,33H,3-6,9,12-13H2,1-2H3
• InChIKey: TVEALNZHLAIHMB-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 88.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.54
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-(3-hydroxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?

The IUPAC name of 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-(3-hydroxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone (CID 160995326) is 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-(3-hydroxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone.

What is the SMILES notation for 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-(3-hydroxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?

The canonical SMILES for 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-(3-hydroxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone is CC(C)C1CCC(n2cc(CC(=O)c3cnn4ccc(N5CC(O)C5)nc34)c(C(F)F)n2)CC1.

What is the InChIKey of 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-(3-hydroxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?

The InChIKey is TVEALNZHLAIHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N6O2/c1-14(2)15-3-5-17(6-4-15)32-11-16(22(29-32)23(25)26)9-20(34)19-10-27-31-8-7-21(28-24(19)31)30-12-18(33)13-30/h7-8,10-11,14-15,17-18,23,33H,3-6,9,12-13H2,1-2H3.

What are the key properties of 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-(3-hydroxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?

2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-(3-hydroxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone has a molecular weight of 472.54 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-(3-hydroxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone is sourced from PubChem (CID 160995326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).