4-(4-bromophenyl)-1H-pyrazole;2-[4-(4-bromophenyl)pyrazol-1-yl]acetic acid;methyl 2-bromoacetate;methyl 2-[4-(4-bromophenyl)pyrazol-1-yl]acetate

C₃₅H₃₂Br₄N₆O₆ — CID 159438615

About 4-(4-bromophenyl)-1H-pyrazole;2-[4-(4-bromophenyl)pyrazol-1-yl]acetic acid;methyl 2-bromoacetate;methyl 2-[4-(4-bromophenyl)pyrazol-1-yl]acetate

4-(4-bromophenyl)-1H-pyrazole;2-[4-(4-bromophenyl)pyrazol-1-yl]acetic acid;methyl 2-bromoacetate;methyl 2-[4-(4-bromophenyl)pyrazol-1-yl]acetate (PubChem CID 159438615) has the molecular formula C₃₅H₃₂Br₄N₆O₆ and a molecular weight of 952.29 g/mol. Its IUPAC name is 4-(4-bromophenyl)-1H-pyrazole;2-[4-(4-bromophenyl)pyrazol-1-yl]acetic acid;methyl 2-bromoacetate;methyl 2-[4-(4-bromophenyl)pyrazol-1-yl]acetate.

Molecular Properties

• Compound Name: 4-(4-bromophenyl)-1H-pyrazole;2-[4-(4-bromophenyl)pyrazol-1-yl]acetic acid;methyl 2-bromoacetate;methyl 2-[4-(4-bromophenyl)pyrazol-1-yl]acetate
• PubChem CID: 159438615
• Molecular Formula: C₃₅H₃₂Br₄N₆O₆
• Molecular Weight: 952.29 g/mol
• Exact Mass: 947.91
• IUPAC Name: 4-(4-bromophenyl)-1H-pyrazole;2-[4-(4-bromophenyl)pyrazol-1-yl]acetic acid;methyl 2-bromoacetate;methyl 2-[4-(4-bromophenyl)pyrazol-1-yl]acetate
• SMILES: Brc1ccc(-c2cn[nH]c2)cc1.COC(=O)CBr.COC(=O)Cn1cc(-c2ccc(Br)cc2)cn1.O=C(O)Cn1cc(-c2ccc(Br)cc2)cn1
• InChI: InChI=1S/C12H11BrN2O2.C11H9BrN2O2.C9H7BrN2.C3H5BrO2/c1-17-12(16)8-15-7-10(6-14-15)9-2-4-11(13)5-3-9;12-10-3-1-8(2-4-10)9-5-13-14(6-9)7-11(15)16;10-9-3-1-7(2-4-9)8-5-11-12-6-8;1-6-3(5)2-4/h2-7H,8H2,1H3;1-6H,7H2,(H,15,16);1-6H,(H,11,12);2H2,1H3
• InChIKey: LRWUTSQJWLMQMZ-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 154.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	952.29
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-1H-pyrazole;2-[4-(4-bromophenyl)pyrazol-1-yl]acetic acid;methyl 2-bromoacetate;methyl 2-[4-(4-bromophenyl)pyrazol-1-yl]acetate?

The IUPAC name of 4-(4-bromophenyl)-1H-pyrazole;2-[4-(4-bromophenyl)pyrazol-1-yl]acetic acid;methyl 2-bromoacetate;methyl 2-[4-(4-bromophenyl)pyrazol-1-yl]acetate (CID 159438615) is 4-(4-bromophenyl)-1H-pyrazole;2-[4-(4-bromophenyl)pyrazol-1-yl]acetic acid;methyl 2-bromoacetate;methyl 2-[4-(4-bromophenyl)pyrazol-1-yl]acetate.

What is the SMILES notation for 4-(4-bromophenyl)-1H-pyrazole;2-[4-(4-bromophenyl)pyrazol-1-yl]acetic acid;methyl 2-bromoacetate;methyl 2-[4-(4-bromophenyl)pyrazol-1-yl]acetate?

The canonical SMILES for 4-(4-bromophenyl)-1H-pyrazole;2-[4-(4-bromophenyl)pyrazol-1-yl]acetic acid;methyl 2-bromoacetate;methyl 2-[4-(4-bromophenyl)pyrazol-1-yl]acetate is Brc1ccc(-c2cn[nH]c2)cc1.COC(=O)CBr.COC(=O)Cn1cc(-c2ccc(Br)cc2)cn1.O=C(O)Cn1cc(-c2ccc(Br)cc2)cn1.

What is the InChIKey of 4-(4-bromophenyl)-1H-pyrazole;2-[4-(4-bromophenyl)pyrazol-1-yl]acetic acid;methyl 2-bromoacetate;methyl 2-[4-(4-bromophenyl)pyrazol-1-yl]acetate?

The InChIKey is LRWUTSQJWLMQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2.C11H9BrN2O2.C9H7BrN2.C3H5BrO2/c1-17-12(16)8-15-7-10(6-14-15)9-2-4-11(13)5-3-9;12-10-3-1-8(2-4-10)9-5-13-14(6-9)7-11(15)16;10-9-3-1-7(2-4-9)8-5-11-12-6-8;1-6-3(5)2-4/h2-7H,8H2,1H3;1-6H,7H2,(H,15,16);1-6H,(H,11,12);2H2,1H3.

What are the key properties of 4-(4-bromophenyl)-1H-pyrazole;2-[4-(4-bromophenyl)pyrazol-1-yl]acetic acid;methyl 2-bromoacetate;methyl 2-[4-(4-bromophenyl)pyrazol-1-yl]acetate?

4-(4-bromophenyl)-1H-pyrazole;2-[4-(4-bromophenyl)pyrazol-1-yl]acetic acid;methyl 2-bromoacetate;methyl 2-[4-(4-bromophenyl)pyrazol-1-yl]acetate has a molecular weight of 952.29 g/mol, XLogP of 8.28, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-bromophenyl)-1H-pyrazole;2-[4-(4-bromophenyl)pyrazol-1-yl]acetic acid;methyl 2-bromoacetate;methyl 2-[4-(4-bromophenyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 159438615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159438615 — identifiers, structure, computed properties (public domain)

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