(3-hydroxycyclobutyl)-[3-[4-[4-[1-[1-[3-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidine-1-carbonyl]cyclobutyl]oxypentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]methanone

C50H58N16O4 — CID 155120552

About (3-hydroxycyclobutyl)-[3-[4-[4-[1-[1-[3-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidine-1-carbonyl]cyclobutyl]oxypentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]methanone

(3-hydroxycyclobutyl)-[3-[4-[4-[1-[1-[3-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidine-1-carbonyl]cyclobutyl]oxypentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]methanone (PubChem CID 155120552) has the molecular formula C50H58N16O4 and a molecular weight of 947.12 g/mol. Its IUPAC name is (3-hydroxycyclobutyl)-[3-[4-[4-[1-[1-[3-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidine-1-carbonyl]cyclobutyl]oxypentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: (3-hydroxycyclobutyl)-[3-[4-[4-[1-[1-[3-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidine-1-carbonyl]cyclobutyl]oxypentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]methanone
• PubChem CID: 155120552
• Molecular Formula: C50H58N16O4
• Molecular Weight: 947.12 g/mol
• Exact Mass: 946.48
• IUPAC Name: (3-hydroxycyclobutyl)-[3-[4-[4-[1-[1-[3-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidine-1-carbonyl]cyclobutyl]oxypentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]methanone
• SMILES: CCC(CC)n1cc(-c2nc(-c3cnn(C4CN(C(=O)C5CC(OCCC(CC)n6cc(-c7nc(-c8cnn(C9CN(C(=O)C%10CC(O)C%10)C9)c8)cn8nccc78)cn6)C5)C4)c3)cn3nccc23)cn1
• InChI: InChI=1S/C50H58N16O4/c1-4-37(5-2)61-23-35(19-55-61)47-45-7-10-51-65(45)29-43(57-47)33-17-54-64(22-33)40-27-60(28-40)50(69)32-15-42(16-32)70-12-9-38(6-3)62-24-36(20-56-62)48-46-8-11-52-66(46)30-44(58-48)34-18-53-63(21-34)39-25-59(26-39)49(68)31-13-41(67)14-31/h7-8,10-11,17-24,29-32,37-42,67H,4-6,9,12-16,25-28H2,1-3H3
• InChIKey: LGWFKTPXKBJEDP-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 201.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.12
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (3-hydroxycyclobutyl)-[3-[4-[4-[1-[1-[3-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidine-1-carbonyl]cyclobutyl]oxypentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]methanone?

The IUPAC name of (3-hydroxycyclobutyl)-[3-[4-[4-[1-[1-[3-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidine-1-carbonyl]cyclobutyl]oxypentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]methanone (CID 155120552) is (3-hydroxycyclobutyl)-[3-[4-[4-[1-[1-[3-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidine-1-carbonyl]cyclobutyl]oxypentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]methanone.

What is the SMILES notation for (3-hydroxycyclobutyl)-[3-[4-[4-[1-[1-[3-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidine-1-carbonyl]cyclobutyl]oxypentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]methanone?

The canonical SMILES for (3-hydroxycyclobutyl)-[3-[4-[4-[1-[1-[3-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidine-1-carbonyl]cyclobutyl]oxypentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]methanone is CCC(CC)n1cc(-c2nc(-c3cnn(C4CN(C(=O)C5CC(OCCC(CC)n6cc(-c7nc(-c8cnn(C9CN(C(=O)C%10CC(O)C%10)C9)c8)cn8nccc78)cn6)C5)C4)c3)cn3nccc23)cn1.

What is the InChIKey of (3-hydroxycyclobutyl)-[3-[4-[4-[1-[1-[3-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidine-1-carbonyl]cyclobutyl]oxypentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]methanone?

The InChIKey is LGWFKTPXKBJEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H58N16O4/c1-4-37(5-2)61-23-35(19-55-61)47-45-7-10-51-65(45)29-43(57-47)33-17-54-64(22-33)40-27-60(28-40)50(69)32-15-42(16-32)70-12-9-38(6-3)62-24-36(20-56-62)48-46-8-11-52-66(46)30-44(58-48)34-18-53-63(21-34)39-25-59(26-39)49(68)31-13-41(67)14-31/h7-8,10-11,17-24,29-32,37-42,67H,4-6,9,12-16,25-28H2,1-3H3.

What are the key properties of (3-hydroxycyclobutyl)-[3-[4-[4-[1-[1-[3-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidine-1-carbonyl]cyclobutyl]oxypentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]methanone?

(3-hydroxycyclobutyl)-[3-[4-[4-[1-[1-[3-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidine-1-carbonyl]cyclobutyl]oxypentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]methanone has a molecular weight of 947.12 g/mol, XLogP of 5.96, 17 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3-hydroxycyclobutyl)-[3-[4-[4-[1-[1-[3-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidine-1-carbonyl]cyclobutyl]oxypentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 155120552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).