4-(4-bromophenyl)-1H-pyrazole;6-oxabicyclo[3.1.0]hexane;trans-(1S,2S)-2-[4-(4-bromophenyl)pyrazol-1-yl]cyclopentan-1-ol;trans-(1S,2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]cyclopentan-1-ol

C48H57BBr2N6O5 — CID 159183454

About 4-(4-bromophenyl)-1H-pyrazole;6-oxabicyclo[3.1.0]hexane;trans-(1S,2S)-2-[4-(4-bromophenyl)pyrazol-1-yl]cyclopentan-1-ol;trans-(1S,2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]cyclopentan-1-ol

4-(4-bromophenyl)-1H-pyrazole;6-oxabicyclo[3.1.0]hexane;trans-(1S,2S)-2-[4-(4-bromophenyl)pyrazol-1-yl]cyclopentan-1-ol;trans-(1S,2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]cyclopentan-1-ol (PubChem CID 159183454) has the molecular formula C48H57BBr2N6O5 and a molecular weight of 968.64 g/mol. Its IUPAC name is 4-(4-bromophenyl)-1H-pyrazole;6-oxabicyclo[3.1.0]hexane;trans-(1S,2S)-2-[4-(4-bromophenyl)pyrazol-1-yl]cyclopentan-1-ol;trans-(1S,2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]cyclopentan-1-ol.

Molecular Properties

• Compound Name: 4-(4-bromophenyl)-1H-pyrazole;6-oxabicyclo[3.1.0]hexane;trans-(1S,2S)-2-[4-(4-bromophenyl)pyrazol-1-yl]cyclopentan-1-ol;trans-(1S,2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]cyclopentan-1-ol
• PubChem CID: 159183454
• Molecular Formula: C48H57BBr2N6O5
• Molecular Weight: 968.64 g/mol
• Exact Mass: 966.29
• IUPAC Name: 4-(4-bromophenyl)-1H-pyrazole;6-oxabicyclo[3.1.0]hexane;trans-(1S,2S)-2-[4-(4-bromophenyl)pyrazol-1-yl]cyclopentan-1-ol;trans-(1S,2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]cyclopentan-1-ol
• SMILES: Brc1ccc(-c2cn[nH]c2)cc1.C1CC2OC2C1.CC1(C)OB(c2ccc(-c3cnn([C@H]4CCC[C@@H]4O)c3)cc2)OC1(C)C.O[C@H]1CCC[C@@H]1n1cc(-c2ccc(Br)cc2)cn1
• InChI: InChI=1S/C20H27BN2O3.C14H15BrN2O.C9H7BrN2.C5H8O/c1-19(2)20(3,4)26-21(25-19)16-10-8-14(9-11-16)15-12-22-23(13-15)17-6-5-7-18(17)24;15-12-6-4-10(5-7-12)11-8-16-17(9-11)13-2-1-3-14(13)18;10-9-3-1-7(2-4-9)8-5-11-12-6-8;1-2-4-5(3-1)6-4/h8-13,17-18,24H,5-7H2,1-4H3;4-9,13-14,18H,1-3H2;1-6H,(H,11,12);4-5H,1-3H2/t17-,18-;13-,14-;;/m00../s1
• InChIKey: KNEPSWSKSPIUBJ-XMHRYIQHSA-N
• XLogP: 10.11
• TPSA: 135.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	968.64
LogP ≤ 5	10.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-1H-pyrazole;6-oxabicyclo[3.1.0]hexane;trans-(1S,2S)-2-[4-(4-bromophenyl)pyrazol-1-yl]cyclopentan-1-ol;trans-(1S,2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]cyclopentan-1-ol?

The IUPAC name of 4-(4-bromophenyl)-1H-pyrazole;6-oxabicyclo[3.1.0]hexane;trans-(1S,2S)-2-[4-(4-bromophenyl)pyrazol-1-yl]cyclopentan-1-ol;trans-(1S,2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]cyclopentan-1-ol (CID 159183454) is 4-(4-bromophenyl)-1H-pyrazole;6-oxabicyclo[3.1.0]hexane;trans-(1S,2S)-2-[4-(4-bromophenyl)pyrazol-1-yl]cyclopentan-1-ol;trans-(1S,2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]cyclopentan-1-ol.

What is the SMILES notation for 4-(4-bromophenyl)-1H-pyrazole;6-oxabicyclo[3.1.0]hexane;trans-(1S,2S)-2-[4-(4-bromophenyl)pyrazol-1-yl]cyclopentan-1-ol;trans-(1S,2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]cyclopentan-1-ol?

The canonical SMILES for 4-(4-bromophenyl)-1H-pyrazole;6-oxabicyclo[3.1.0]hexane;trans-(1S,2S)-2-[4-(4-bromophenyl)pyrazol-1-yl]cyclopentan-1-ol;trans-(1S,2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]cyclopentan-1-ol is Brc1ccc(-c2cn[nH]c2)cc1.C1CC2OC2C1.CC1(C)OB(c2ccc(-c3cnn([C@H]4CCC[C@@H]4O)c3)cc2)OC1(C)C.O[C@H]1CCC[C@@H]1n1cc(-c2ccc(Br)cc2)cn1.

What is the InChIKey of 4-(4-bromophenyl)-1H-pyrazole;6-oxabicyclo[3.1.0]hexane;trans-(1S,2S)-2-[4-(4-bromophenyl)pyrazol-1-yl]cyclopentan-1-ol;trans-(1S,2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]cyclopentan-1-ol?

The InChIKey is KNEPSWSKSPIUBJ-XMHRYIQHSA-N. The full InChI is InChI=1S/C20H27BN2O3.C14H15BrN2O.C9H7BrN2.C5H8O/c1-19(2)20(3,4)26-21(25-19)16-10-8-14(9-11-16)15-12-22-23(13-15)17-6-5-7-18(17)24;15-12-6-4-10(5-7-12)11-8-16-17(9-11)13-2-1-3-14(13)18;10-9-3-1-7(2-4-9)8-5-11-12-6-8;1-2-4-5(3-1)6-4/h8-13,17-18,24H,5-7H2,1-4H3;4-9,13-14,18H,1-3H2;1-6H,(H,11,12);4-5H,1-3H2/t17-,18-;13-,14-;;/m00../s1.

What are the key properties of 4-(4-bromophenyl)-1H-pyrazole;6-oxabicyclo[3.1.0]hexane;trans-(1S,2S)-2-[4-(4-bromophenyl)pyrazol-1-yl]cyclopentan-1-ol;trans-(1S,2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]cyclopentan-1-ol?

4-(4-bromophenyl)-1H-pyrazole;6-oxabicyclo[3.1.0]hexane;trans-(1S,2S)-2-[4-(4-bromophenyl)pyrazol-1-yl]cyclopentan-1-ol;trans-(1S,2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]cyclopentan-1-ol has a molecular weight of 968.64 g/mol, XLogP of 10.11, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-bromophenyl)-1H-pyrazole;6-oxabicyclo[3.1.0]hexane;trans-(1S,2S)-2-[4-(4-bromophenyl)pyrazol-1-yl]cyclopentan-1-ol;trans-(1S,2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]cyclopentan-1-ol is sourced from PubChem (CID 159183454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).