1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trans-(1S,3S)-3-[[3-(4-bromophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol;trans-(1S,3S)-3-[[3-[4-(1-methylpyrazol-4-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol

C44H52BBrN16O4 — CID 158052713

About 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trans-(1S,3S)-3-[[3-(4-bromophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol;trans-(1S,3S)-3-[[3-[4-(1-methylpyrazol-4-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol

1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trans-(1S,3S)-3-[[3-(4-bromophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol;trans-(1S,3S)-3-[[3-[4-(1-methylpyrazol-4-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol (PubChem CID 158052713) has the molecular formula C44H52BBrN16O4 and a molecular weight of 959.72 g/mol. Its IUPAC name is 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trans-(1S,3S)-3-[[3-(4-bromophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol;trans-(1S,3S)-3-[[3-[4-(1-methylpyrazol-4-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol.

Molecular Properties

• Compound Name: 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trans-(1S,3S)-3-[[3-(4-bromophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol;trans-(1S,3S)-3-[[3-[4-(1-methylpyrazol-4-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
• PubChem CID: 158052713
• Molecular Formula: C44H52BBrN16O4
• Molecular Weight: 959.72 g/mol
• Exact Mass: 958.36
• IUPAC Name: 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trans-(1S,3S)-3-[[3-(4-bromophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol;trans-(1S,3S)-3-[[3-[4-(1-methylpyrazol-4-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
• SMILES: Cn1cc(-c2ccc(-n3nnc4cnc(N[C@H]5CC[C@H](O)C5)nc43)cc2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.O[C@H]1CC[C@H](Nc2ncc3nnn(-c4ccc(Br)cc4)c3n2)C1
• InChI: InChI=1S/C19H20N8O.C15H15BrN6O.C10H17BN2O2/c1-26-11-13(9-21-26)12-2-5-15(6-3-12)27-18-17(24-25-27)10-20-19(23-18)22-14-4-7-16(28)8-14;16-9-1-4-11(5-2-9)22-14-13(20-21-22)8-17-15(19-14)18-10-3-6-12(23)7-10;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h2-3,5-6,9-11,14,16,28H,4,7-8H2,1H3,(H,20,22,23);1-2,4-5,8,10,12,23H,3,6-7H2,(H,17,18,19);6-7H,1-5H3/t14-,16-;10-,12-;/m00./s1
• InChIKey: FJRDJTZAGUJNAX-DVQZEDMVSA-N
• XLogP: 4.95
• TPSA: 231.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.72
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trans-(1S,3S)-3-[[3-(4-bromophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol;trans-(1S,3S)-3-[[3-[4-(1-methylpyrazol-4-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol?

The IUPAC name of 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trans-(1S,3S)-3-[[3-(4-bromophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol;trans-(1S,3S)-3-[[3-[4-(1-methylpyrazol-4-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol (CID 158052713) is 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trans-(1S,3S)-3-[[3-(4-bromophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol;trans-(1S,3S)-3-[[3-[4-(1-methylpyrazol-4-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol.

What is the SMILES notation for 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trans-(1S,3S)-3-[[3-(4-bromophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol;trans-(1S,3S)-3-[[3-[4-(1-methylpyrazol-4-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol?

The canonical SMILES for 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trans-(1S,3S)-3-[[3-(4-bromophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol;trans-(1S,3S)-3-[[3-[4-(1-methylpyrazol-4-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol is Cn1cc(-c2ccc(-n3nnc4cnc(N[C@H]5CC[C@H](O)C5)nc43)cc2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.O[C@H]1CC[C@H](Nc2ncc3nnn(-c4ccc(Br)cc4)c3n2)C1.

What is the InChIKey of 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trans-(1S,3S)-3-[[3-(4-bromophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol;trans-(1S,3S)-3-[[3-[4-(1-methylpyrazol-4-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol?

The InChIKey is FJRDJTZAGUJNAX-DVQZEDMVSA-N. The full InChI is InChI=1S/C19H20N8O.C15H15BrN6O.C10H17BN2O2/c1-26-11-13(9-21-26)12-2-5-15(6-3-12)27-18-17(24-25-27)10-20-19(23-18)22-14-4-7-16(28)8-14;16-9-1-4-11(5-2-9)22-14-13(20-21-22)8-17-15(19-14)18-10-3-6-12(23)7-10;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h2-3,5-6,9-11,14,16,28H,4,7-8H2,1H3,(H,20,22,23);1-2,4-5,8,10,12,23H,3,6-7H2,(H,17,18,19);6-7H,1-5H3/t14-,16-;10-,12-;/m00./s1.

What are the key properties of 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trans-(1S,3S)-3-[[3-(4-bromophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol;trans-(1S,3S)-3-[[3-[4-(1-methylpyrazol-4-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol?

1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trans-(1S,3S)-3-[[3-(4-bromophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol;trans-(1S,3S)-3-[[3-[4-(1-methylpyrazol-4-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol has a molecular weight of 959.72 g/mol, XLogP of 4.95, 8 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trans-(1S,3S)-3-[[3-(4-bromophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol;trans-(1S,3S)-3-[[3-[4-(1-methylpyrazol-4-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol is sourced from PubChem (CID 158052713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).