2-(3-hydroxyazetidin-1-yl)-1-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]ethanone;1-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]-2-pyrrolidin-1-ylethanone

C51H64N18O3 — CID 161340892

About 2-(3-hydroxyazetidin-1-yl)-1-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]ethanone;1-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]-2-pyrrolidin-1-ylethanone

2-(3-hydroxyazetidin-1-yl)-1-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]ethanone;1-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]-2-pyrrolidin-1-ylethanone (PubChem CID 161340892) has the molecular formula C51H64N18O3 and a molecular weight of 977.20 g/mol. Its IUPAC name is 2-(3-hydroxyazetidin-1-yl)-1-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]ethanone;1-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]-2-pyrrolidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-(3-hydroxyazetidin-1-yl)-1-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]ethanone;1-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]-2-pyrrolidin-1-ylethanone
• PubChem CID: 161340892
• Molecular Formula: C51H64N18O3
• Molecular Weight: 977.20 g/mol
• Exact Mass: 976.54
• IUPAC Name: 2-(3-hydroxyazetidin-1-yl)-1-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]ethanone;1-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]-2-pyrrolidin-1-ylethanone
• SMILES: CCC(CC)n1cc(-c2nc(-c3cnn(C4CN(C(=O)CN5CC(O)C5)C4)c3)cn3nccc23)cn1.CCC(CC)n1cc(-c2nc(-c3cnn(C4CN(C(=O)CN5CCCC5)C4)c3)cn3nccc23)cn1
• InChI: InChI=1S/C26H33N9O.C25H31N9O2/c1-3-21(4-2)33-14-20(12-29-33)26-24-7-8-27-35(24)17-23(30-26)19-11-28-34(13-19)22-15-32(16-22)25(36)18-31-9-5-6-10-31;1-3-19(4-2)32-10-18(8-28-32)25-23-5-6-26-34(23)15-22(29-25)17-7-27-33(9-17)20-11-31(12-20)24(36)16-30-13-21(35)14-30/h7-8,11-14,17,21-22H,3-6,9-10,15-16,18H2,1-2H3;5-10,15,19-21,35H,3-4,11-14,16H2,1-2H3
• InChIKey: VMQLOAQVNXHEKX-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 198.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.20
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyazetidin-1-yl)-1-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]ethanone;1-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]-2-pyrrolidin-1-ylethanone?

The IUPAC name of 2-(3-hydroxyazetidin-1-yl)-1-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]ethanone;1-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]-2-pyrrolidin-1-ylethanone (CID 161340892) is 2-(3-hydroxyazetidin-1-yl)-1-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]ethanone;1-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]-2-pyrrolidin-1-ylethanone.

What is the SMILES notation for 2-(3-hydroxyazetidin-1-yl)-1-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]ethanone;1-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]-2-pyrrolidin-1-ylethanone?

The canonical SMILES for 2-(3-hydroxyazetidin-1-yl)-1-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]ethanone;1-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]-2-pyrrolidin-1-ylethanone is CCC(CC)n1cc(-c2nc(-c3cnn(C4CN(C(=O)CN5CC(O)C5)C4)c3)cn3nccc23)cn1.CCC(CC)n1cc(-c2nc(-c3cnn(C4CN(C(=O)CN5CCCC5)C4)c3)cn3nccc23)cn1.

What is the InChIKey of 2-(3-hydroxyazetidin-1-yl)-1-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]ethanone;1-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]-2-pyrrolidin-1-ylethanone?

The InChIKey is VMQLOAQVNXHEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N9O.C25H31N9O2/c1-3-21(4-2)33-14-20(12-29-33)26-24-7-8-27-35(24)17-23(30-26)19-11-28-34(13-19)22-15-32(16-22)25(36)18-31-9-5-6-10-31;1-3-19(4-2)32-10-18(8-28-32)25-23-5-6-26-34(23)15-22(29-25)17-7-27-33(9-17)20-11-31(12-20)24(36)16-30-13-21(35)14-30/h7-8,11-14,17,21-22H,3-6,9-10,15-16,18H2,1-2H3;5-10,15,19-21,35H,3-4,11-14,16H2,1-2H3.

What are the key properties of 2-(3-hydroxyazetidin-1-yl)-1-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]ethanone;1-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]-2-pyrrolidin-1-ylethanone?

2-(3-hydroxyazetidin-1-yl)-1-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]ethanone;1-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]-2-pyrrolidin-1-ylethanone has a molecular weight of 977.20 g/mol, XLogP of 5.17, 16 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-hydroxyazetidin-1-yl)-1-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]ethanone;1-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 161340892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).