4-bromo-1-(3-methoxyphenyl)pyrazole;methane;3-[1-(3-methoxyphenyl)pyrazol-4-yl]pyridine;3-(4-pyridin-4-ylpyrazol-1-yl)phenol;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C51H53BBrN9O5 — CID 160652186

IUPAC4-bromo-1-(3-methoxyphenyl)pyrazole;methane;3-[1-(3-methoxyphenyl)pyrazol-4-yl]pyridine;3-(4-pyridin-4-ylpyrazol-1-yl)phenol;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESC.CC1(C)OB(c2cccnc2)OC1(C)C.COc1cccc(-n2cc(-c3cccnc3)cn2)c1.COc1cccc(-n2cc(Br)cn2)c1.Oc1cccc(-n2cc(-c3ccncc3)cn2)c1
InChIInChI=1S/C15H13N3O.C14H11N3O.C11H16BNO2.C10H9BrN2O.CH4/c1-19-15-6-2-5-14(8-15)18-11-13(10-17-18)12-4-3-7-16-9-12;18-14-3-1-2-13(8-14)17-10-12(9-16-17)11-4-6-15-7-5-11;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;/h2-11H,1H3;1-10,18H;5-8H,1-4H3;2-7H,1H3;1H4
InChIKeyRKOKUIKDSLXILU-UHFFFAOYSA-N
MW962.76 g/mol
LogP10.24
Rot. Bonds8

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

4-bromo-1-(3-methoxyphenyl)pyrazole;methane;3-[1-(3-methoxyphenyl)pyrazol-4-yl]pyridine;3-(4-pyridin-4-ylpyrazol-1-yl)phenol;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 160652186) has the molecular formula C51H53BBrN9O5 and a molecular weight of 962.76 g/mol. Its IUPAC name is 4-bromo-1-(3-methoxyphenyl)pyrazole;methane;3-[1-(3-methoxyphenyl)pyrazol-4-yl]pyridine;3-(4-pyridin-4-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;methane;3-[1-(3-methoxyphenyl)pyrazol-4-yl]pyridine;3-(4-pyridin-4-ylpyrazol-1-yl)phenol;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID160652186
Molecular FormulaC51H53BBrN9O5
Molecular Weight962.76 g/mol
Exact Mass961.34
IUPAC Name4-bromo-1-(3-methoxyphenyl)pyrazole;methane;3-[1-(3-methoxyphenyl)pyrazol-4-yl]pyridine;3-(4-pyridin-4-ylpyrazol-1-yl)phenol;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESC.CC1(C)OB(c2cccnc2)OC1(C)C.COc1cccc(-n2cc(-c3cccnc3)cn2)c1.COc1cccc(-n2cc(Br)cn2)c1.Oc1cccc(-n2cc(-c3ccncc3)cn2)c1
InChIInChI=1S/C15H13N3O.C14H11N3O.C11H16BNO2.C10H9BrN2O.CH4/c1-19-15-6-2-5-14(8-15)18-11-13(10-17-18)12-4-3-7-16-9-12;18-14-3-1-2-13(8-14)17-10-12(9-16-17)11-4-6-15-7-5-11;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;/h2-11H,1H3;1-10,18H;5-8H,1-4H3;2-7H,1H3;1H4
InChIKeyRKOKUIKDSLXILU-UHFFFAOYSA-N
XLogP10.24
TPSA149.28 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500962.76
LogP ≤ 510.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3-methoxyphenyl)pyrazole;methane;3-[1-(3-methoxyphenyl)pyrazol-4-yl]pyridine;3-(4-pyridin-4-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;methane;3-[1-(3-methoxyphenyl)pyrazol-4-yl]pyridine;3-(4-pyridin-4-ylpyrazol-1-yl)phenol;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 160652186) is 4-bromo-1-(3-methoxyphenyl)pyrazole;methane;3-[1-(3-methoxyphenyl)pyrazol-4-yl]pyridine;3-(4-pyridin-4-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;methane;3-[1-(3-methoxyphenyl)pyrazol-4-yl]pyridine;3-(4-pyridin-4-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;methane;3-[1-(3-methoxyphenyl)pyrazol-4-yl]pyridine;3-(4-pyridin-4-ylpyrazol-1-yl)phenol;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is C.CC1(C)OB(c2cccnc2)OC1(C)C.COc1cccc(-n2cc(-c3cccnc3)cn2)c1.COc1cccc(-n2cc(Br)cn2)c1.Oc1cccc(-n2cc(-c3ccncc3)cn2)c1.
What is the InChIKey of 4-bromo-1-(3-methoxyphenyl)pyrazole;methane;3-[1-(3-methoxyphenyl)pyrazol-4-yl]pyridine;3-(4-pyridin-4-ylpyrazol-1-yl)phenol;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is RKOKUIKDSLXILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O.C14H11N3O.C11H16BNO2.C10H9BrN2O.CH4/c1-19-15-6-2-5-14(8-15)18-11-13(10-17-18)12-4-3-7-16-9-12;18-14-3-1-2-13(8-14)17-10-12(9-16-17)11-4-6-15-7-5-11;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;/h2-11H,1H3;1-10,18H;5-8H,1-4H3;2-7H,1H3;1H4.
What are the key properties of 4-bromo-1-(3-methoxyphenyl)pyrazole;methane;3-[1-(3-methoxyphenyl)pyrazol-4-yl]pyridine;3-(4-pyridin-4-ylpyrazol-1-yl)phenol;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
4-bromo-1-(3-methoxyphenyl)pyrazole;methane;3-[1-(3-methoxyphenyl)pyrazol-4-yl]pyridine;3-(4-pyridin-4-ylpyrazol-1-yl)phenol;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 962.76 g/mol, XLogP of 10.24, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(3-methoxyphenyl)pyrazole;methane;3-[1-(3-methoxyphenyl)pyrazol-4-yl]pyridine;3-(4-pyridin-4-ylpyrazol-1-yl)phenol;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 160652186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).