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

IUPAC4-(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
SMILESBrc1ccc(-c2cn[nH]c2)cc1.COC(=O)CBr.COC(=O)Cn1cc(-c2ccc(Br)cc2)cn1.O=C(O)Cn1cc(-c2ccc(Br)cc2)cn1
InChIInChI=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
InChIKeyLRWUTSQJWLMQMZ-UHFFFAOYSA-N
MW952.29 g/mol
LogP8.28
Rot. Bonds8

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 Name4-(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 CID159438615
Molecular FormulaC35H32Br4N6O6
Molecular Weight952.29 g/mol
Exact Mass947.91
IUPAC Name4-(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
SMILESBrc1ccc(-c2cn[nH]c2)cc1.COC(=O)CBr.COC(=O)Cn1cc(-c2ccc(Br)cc2)cn1.O=C(O)Cn1cc(-c2ccc(Br)cc2)cn1
InChIInChI=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
InChIKeyLRWUTSQJWLMQMZ-UHFFFAOYSA-N
XLogP8.28
TPSA154.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.29
LogP ≤ 58.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4-(4-bromophenyl)-1H-pyrazole;methyl 2-bromoacetate;methyl 2-[4-(4-bromophenyl)pyrazol-1-yl]acetate;methyl 2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]acetate
CID 157749513
1-bromo-2-methoxyethane;4-bromo-1-(2-methoxyethyl)pyrazole;4-(4-bromophenyl)-1-(2-methoxyethyl)pyrazole;4-bromo-1H-pyrazole;1,4-dibromobenzene;1-(2-methoxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole
CID 160102379
4-(4-bromophenyl)-5-chloro-1H-pyrazole;2-[4-(4-bromophenyl)-3-chloropyrazol-1-yl]-N,N-dimethylacetamide;4-(4-bromophenyl)-1H-pyrazole;methyl 2-bromoacetate;methyl 2-[4-(4-bromophenyl)-3-chloropyrazol-1-yl]acetate
CID 160164277
1-bromo-4-(bromomethyl)benzene;1-bromopropan-2-one;ethyl 3-(4-bromophenyl)-2-pyrazol-1-ylpropanoate;ethyl 2-pyrazol-1-ylacetate;1H-pyrazole
CID 161691212
4-(4-bromophenyl)-1H-pyrazole;1-[4-(4-bromophenyl)pyrazol-1-yl]-2-methylpropan-2-ol;2,2-dimethyloxirane;2-methyl-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]propan-2-ol
CID 162259130

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).