4-bromo-1-(3-methoxyphenyl)pyrazole;4-bromo-1H-pyrazole;2-bromo-9-pyridin-2-ylcarbazole;1-iodo-3-methoxybenzene;3-[1-(3-methoxyphenyl)pyrazol-4-yl]pyridine;3-(4-pyridin-3-ylpyrazol-1-yl)phenol;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C77H70BBr3IN13O6 — CID 162221451

IUPAC4-bromo-1-(3-methoxyphenyl)pyrazole;4-bromo-1H-pyrazole;2-bromo-9-pyridin-2-ylcarbazole;1-iodo-3-methoxybenzene;3-[1-(3-methoxyphenyl)pyrazol-4-yl]pyridine;3-(4-pyridin-3-ylpyrazol-1-yl)phenol;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESBrc1ccc2c3ccccc3n(-c3ccccn3)c2c1.Brc1cn[nH]c1.CC1(C)OB(c2cccnc2)OC1(C)C.COc1cccc(-n2cc(-c3cccnc3)cn2)c1.COc1cccc(-n2cc(Br)cn2)c1.COc1cccc(I)c1.Oc1cccc(-n2cc(-c3cccnc3)cn2)c1
InChIInChI=1S/C17H11BrN2.C15H13N3O.C14H11N3O.C11H16BNO2.C10H9BrN2O.C7H7IO.C3H3BrN2/c18-12-8-9-14-13-5-1-2-6-15(13)20(16(14)11-12)17-7-3-4-10-19-17;1-19-15-6-2-5-14(8-15)18-11-13(10-17-18)12-4-3-7-16-9-12;18-14-5-1-4-13(7-14)17-10-12(9-16-17)11-3-2-6-15-8-11;1-10(2)11(3,4)15-12(14-10)9-6-5-7-13-8-9;1-14-10-4-2-3-9(5-10)13-7-8(11)6-12-13;1-9-7-4-2-3-6(8)5-7;4-3-1-5-6-2-3/h1-11H;2-11H,1H3;1-10,18H;5-8H,1-4H3;2-7H,1H3;2-5H,1H3;1-2H,(H,5,6)
InChIKeyZUEIIOASKLASPF-UHFFFAOYSA-N
MW1650.92 g/mol
LogP18.02
Rot. Bonds10

About 4-bromo-1-(3-methoxyphenyl)pyrazole;4-bromo-1H-pyrazole;2-bromo-9-pyridin-2-ylcarbazole;1-iodo-3-methoxybenzene;3-[1-(3-methoxyphenyl)pyrazol-4-yl]pyridine;3-(4-pyridin-3-ylpyrazol-1-yl)phenol;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

4-bromo-1-(3-methoxyphenyl)pyrazole;4-bromo-1H-pyrazole;2-bromo-9-pyridin-2-ylcarbazole;1-iodo-3-methoxybenzene;3-[1-(3-methoxyphenyl)pyrazol-4-yl]pyridine;3-(4-pyridin-3-ylpyrazol-1-yl)phenol;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 162221451) has the molecular formula C77H70BBr3IN13O6 and a molecular weight of 1650.92 g/mol. Its IUPAC name is 4-bromo-1-(3-methoxyphenyl)pyrazole;4-bromo-1H-pyrazole;2-bromo-9-pyridin-2-ylcarbazole;1-iodo-3-methoxybenzene;3-[1-(3-methoxyphenyl)pyrazol-4-yl]pyridine;3-(4-pyridin-3-ylpyrazol-1-yl)phenol;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name4-bromo-1-(3-methoxyphenyl)pyrazole;4-bromo-1H-pyrazole;2-bromo-9-pyridin-2-ylcarbazole;1-iodo-3-methoxybenzene;3-[1-(3-methoxyphenyl)pyrazol-4-yl]pyridine;3-(4-pyridin-3-ylpyrazol-1-yl)phenol;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID162221451
Molecular FormulaC77H70BBr3IN13O6
Molecular Weight1650.92 g/mol
Exact Mass1647.23
IUPAC Name4-bromo-1-(3-methoxyphenyl)pyrazole;4-bromo-1H-pyrazole;2-bromo-9-pyridin-2-ylcarbazole;1-iodo-3-methoxybenzene;3-[1-(3-methoxyphenyl)pyrazol-4-yl]pyridine;3-(4-pyridin-3-ylpyrazol-1-yl)phenol;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESBrc1ccc2c3ccccc3n(-c3ccccn3)c2c1.Brc1cn[nH]c1.CC1(C)OB(c2cccnc2)OC1(C)C.COc1cccc(-n2cc(-c3cccnc3)cn2)c1.COc1cccc(-n2cc(Br)cn2)c1.COc1cccc(I)c1.Oc1cccc(-n2cc(-c3cccnc3)cn2)c1
InChIInChI=1S/C17H11BrN2.C15H13N3O.C14H11N3O.C11H16BNO2.C10H9BrN2O.C7H7IO.C3H3BrN2/c18-12-8-9-14-13-5-1-2-6-15(13)20(16(14)11-12)17-7-3-4-10-19-17;1-19-15-6-2-5-14(8-15)18-11-13(10-17-18)12-4-3-7-16-9-12;18-14-5-1-4-13(7-14)17-10-12(9-16-17)11-3-2-6-15-8-11;1-10(2)11(3,4)15-12(14-10)9-6-5-7-13-8-9;1-14-10-4-2-3-9(5-10)13-7-8(11)6-12-13;1-9-7-4-2-3-6(8)5-7;4-3-1-5-6-2-3/h1-11H;2-11H,1H3;1-10,18H;5-8H,1-4H3;2-7H,1H3;2-5H,1H3;1-2H,(H,5,6)
InChIKeyZUEIIOASKLASPF-UHFFFAOYSA-N
XLogP18.02
TPSA205.01 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001650.92
LogP ≤ 518.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 4-bromo-1-(3-methoxyphenyl)pyrazole;4-bromo-1H-pyrazole;2-bromo-9-pyridin-2-ylcarbazole;1-iodo-3-methoxybenzene;3-[1-(3-methoxyphenyl)pyrazol-4-yl]pyridine;3-(4-pyridin-3-ylpyrazol-1-yl)phenol;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3-methoxyphenyl)pyrazole;4-bromo-1H-pyrazole;2-bromo-9-pyridin-2-ylcarbazole;1-iodo-3-methoxybenzene;3-[1-(3-methoxyphenyl)pyrazol-4-yl]pyridine;3-(4-pyridin-3-ylpyrazol-1-yl)phenol;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 4-bromo-1-(3-methoxyphenyl)pyrazole;4-bromo-1H-pyrazole;2-bromo-9-pyridin-2-ylcarbazole;1-iodo-3-methoxybenzene;3-[1-(3-methoxyphenyl)pyrazol-4-yl]pyridine;3-(4-pyridin-3-ylpyrazol-1-yl)phenol;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 162221451) is 4-bromo-1-(3-methoxyphenyl)pyrazole;4-bromo-1H-pyrazole;2-bromo-9-pyridin-2-ylcarbazole;1-iodo-3-methoxybenzene;3-[1-(3-methoxyphenyl)pyrazol-4-yl]pyridine;3-(4-pyridin-3-ylpyrazol-1-yl)phenol;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 4-bromo-1-(3-methoxyphenyl)pyrazole;4-bromo-1H-pyrazole;2-bromo-9-pyridin-2-ylcarbazole;1-iodo-3-methoxybenzene;3-[1-(3-methoxyphenyl)pyrazol-4-yl]pyridine;3-(4-pyridin-3-ylpyrazol-1-yl)phenol;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 4-bromo-1-(3-methoxyphenyl)pyrazole;4-bromo-1H-pyrazole;2-bromo-9-pyridin-2-ylcarbazole;1-iodo-3-methoxybenzene;3-[1-(3-methoxyphenyl)pyrazol-4-yl]pyridine;3-(4-pyridin-3-ylpyrazol-1-yl)phenol;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is Brc1ccc2c3ccccc3n(-c3ccccn3)c2c1.Brc1cn[nH]c1.CC1(C)OB(c2cccnc2)OC1(C)C.COc1cccc(-n2cc(-c3cccnc3)cn2)c1.COc1cccc(-n2cc(Br)cn2)c1.COc1cccc(I)c1.Oc1cccc(-n2cc(-c3cccnc3)cn2)c1.
What is the InChIKey of 4-bromo-1-(3-methoxyphenyl)pyrazole;4-bromo-1H-pyrazole;2-bromo-9-pyridin-2-ylcarbazole;1-iodo-3-methoxybenzene;3-[1-(3-methoxyphenyl)pyrazol-4-yl]pyridine;3-(4-pyridin-3-ylpyrazol-1-yl)phenol;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is ZUEIIOASKLASPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN2.C15H13N3O.C14H11N3O.C11H16BNO2.C10H9BrN2O.C7H7IO.C3H3BrN2/c18-12-8-9-14-13-5-1-2-6-15(13)20(16(14)11-12)17-7-3-4-10-19-17;1-19-15-6-2-5-14(8-15)18-11-13(10-17-18)12-4-3-7-16-9-12;18-14-5-1-4-13(7-14)17-10-12(9-16-17)11-3-2-6-15-8-11;1-10(2)11(3,4)15-12(14-10)9-6-5-7-13-8-9;1-14-10-4-2-3-9(5-10)13-7-8(11)6-12-13;1-9-7-4-2-3-6(8)5-7;4-3-1-5-6-2-3/h1-11H;2-11H,1H3;1-10,18H;5-8H,1-4H3;2-7H,1H3;2-5H,1H3;1-2H,(H,5,6).
What are the key properties of 4-bromo-1-(3-methoxyphenyl)pyrazole;4-bromo-1H-pyrazole;2-bromo-9-pyridin-2-ylcarbazole;1-iodo-3-methoxybenzene;3-[1-(3-methoxyphenyl)pyrazol-4-yl]pyridine;3-(4-pyridin-3-ylpyrazol-1-yl)phenol;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
4-bromo-1-(3-methoxyphenyl)pyrazole;4-bromo-1H-pyrazole;2-bromo-9-pyridin-2-ylcarbazole;1-iodo-3-methoxybenzene;3-[1-(3-methoxyphenyl)pyrazol-4-yl]pyridine;3-(4-pyridin-3-ylpyrazol-1-yl)phenol;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 1650.92 g/mol, XLogP of 18.02, 10 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(3-methoxyphenyl)pyrazole;4-bromo-1H-pyrazole;2-bromo-9-pyridin-2-ylcarbazole;1-iodo-3-methoxybenzene;3-[1-(3-methoxyphenyl)pyrazol-4-yl]pyridine;3-(4-pyridin-3-ylpyrazol-1-yl)phenol;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 162221451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).