4-bromo-3-(4-fluorophenyl)-1-methylpyrazole;3-fluoro-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyridine-2-carbonitrile;3-(4-fluorophenyl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C42H38BBrF4N8O2 — CID 160645731

IUPAC4-bromo-3-(4-fluorophenyl)-1-methylpyrazole;3-fluoro-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyridine-2-carbonitrile;3-(4-fluorophenyl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCn1cc(-c2ccnc(C#N)c2F)c(-c2ccc(F)cc2)n1.Cn1cc(B2OC(C)(C)C(C)(C)O2)c(-c2ccc(F)cc2)n1.Cn1cc(Br)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C16H20BFN2O2.C16H10F2N4.C10H8BrFN2/c1-15(2)16(3,4)22-17(21-15)13-10-20(5)19-14(13)11-6-8-12(18)9-7-11;1-22-9-13(12-6-7-20-14(8-19)15(12)18)16(21-22)10-2-4-11(17)5-3-10;1-14-6-9(11)10(13-14)7-2-4-8(12)5-3-7/h6-10H,1-5H3;2-7,9H,1H3;2-6H,1H3
InChIKeyRJTJTVAYXLQLNB-UHFFFAOYSA-N
MW853.53 g/mol
LogP8.81
Rot. Bonds5

About 4-bromo-3-(4-fluorophenyl)-1-methylpyrazole;3-fluoro-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyridine-2-carbonitrile;3-(4-fluorophenyl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

4-bromo-3-(4-fluorophenyl)-1-methylpyrazole;3-fluoro-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyridine-2-carbonitrile;3-(4-fluorophenyl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 160645731) has the molecular formula C42H38BBrF4N8O2 and a molecular weight of 853.53 g/mol. Its IUPAC name is 4-bromo-3-(4-fluorophenyl)-1-methylpyrazole;3-fluoro-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyridine-2-carbonitrile;3-(4-fluorophenyl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name4-bromo-3-(4-fluorophenyl)-1-methylpyrazole;3-fluoro-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyridine-2-carbonitrile;3-(4-fluorophenyl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID160645731
Molecular FormulaC42H38BBrF4N8O2
Molecular Weight853.53 g/mol
Exact Mass852.23
IUPAC Name4-bromo-3-(4-fluorophenyl)-1-methylpyrazole;3-fluoro-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyridine-2-carbonitrile;3-(4-fluorophenyl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCn1cc(-c2ccnc(C#N)c2F)c(-c2ccc(F)cc2)n1.Cn1cc(B2OC(C)(C)C(C)(C)O2)c(-c2ccc(F)cc2)n1.Cn1cc(Br)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C16H20BFN2O2.C16H10F2N4.C10H8BrFN2/c1-15(2)16(3,4)22-17(21-15)13-10-20(5)19-14(13)11-6-8-12(18)9-7-11;1-22-9-13(12-6-7-20-14(8-19)15(12)18)16(21-22)10-2-4-11(17)5-3-10;1-14-6-9(11)10(13-14)7-2-4-8(12)5-3-7/h6-10H,1-5H3;2-7,9H,1H3;2-6H,1H3
InChIKeyRJTJTVAYXLQLNB-UHFFFAOYSA-N
XLogP8.81
TPSA108.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.53
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-bromo-3-(4-fluorophenyl)-1-methylpyrazole;3-fluoro-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyridine-2-carbonitrile;3-(4-fluorophenyl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole with MolForge

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Related Compounds

2-Bromo-6-(trifluoromethyl)pyridine;2-(1-pyridin-3-ylpyrazol-4-yl)-6-(trifluoromethyl)pyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine
CID 157286556
2-Bromo-6-(trifluoromethyl)pyridine;3-fluoro-5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine;2-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-6-(trifluoromethyl)pyridine
CID 159552728
4-[3-(4-Fluorophenyl)-1-methylpyrazol-4-yl]-7-[[3-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyrrolo[1,2-b]pyridazine
CID 174013900
3-(4-Bromo-1-methylpyrazol-5-yl)-4-fluoronaphthalene-1-carbonitrile;4-fluoro-3-iodonaphthalene-1-carbonitrile;4-fluoro-3-(2-methylpyrazol-3-yl)naphthalene-1-carbonitrile;4-fluoronaphthalene-1-carbonitrile;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 157901085
4-bromo-1-methyl-5-(2-phenylethyl)pyrazole;1-methyl-5-[(E)-2-phenylethenyl]pyrazole;1-methyl-5-(2-phenylethyl)pyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 162159288
2-Bromo-5,6,7,8-tetrahydroquinoline;methane;2-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 167629914

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(4-fluorophenyl)-1-methylpyrazole;3-fluoro-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyridine-2-carbonitrile;3-(4-fluorophenyl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 4-bromo-3-(4-fluorophenyl)-1-methylpyrazole;3-fluoro-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyridine-2-carbonitrile;3-(4-fluorophenyl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 160645731) is 4-bromo-3-(4-fluorophenyl)-1-methylpyrazole;3-fluoro-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyridine-2-carbonitrile;3-(4-fluorophenyl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 4-bromo-3-(4-fluorophenyl)-1-methylpyrazole;3-fluoro-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyridine-2-carbonitrile;3-(4-fluorophenyl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 4-bromo-3-(4-fluorophenyl)-1-methylpyrazole;3-fluoro-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyridine-2-carbonitrile;3-(4-fluorophenyl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Cn1cc(-c2ccnc(C#N)c2F)c(-c2ccc(F)cc2)n1.Cn1cc(B2OC(C)(C)C(C)(C)O2)c(-c2ccc(F)cc2)n1.Cn1cc(Br)c(-c2ccc(F)cc2)n1.
What is the InChIKey of 4-bromo-3-(4-fluorophenyl)-1-methylpyrazole;3-fluoro-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyridine-2-carbonitrile;3-(4-fluorophenyl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is RJTJTVAYXLQLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BFN2O2.C16H10F2N4.C10H8BrFN2/c1-15(2)16(3,4)22-17(21-15)13-10-20(5)19-14(13)11-6-8-12(18)9-7-11;1-22-9-13(12-6-7-20-14(8-19)15(12)18)16(21-22)10-2-4-11(17)5-3-10;1-14-6-9(11)10(13-14)7-2-4-8(12)5-3-7/h6-10H,1-5H3;2-7,9H,1H3;2-6H,1H3.
What are the key properties of 4-bromo-3-(4-fluorophenyl)-1-methylpyrazole;3-fluoro-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyridine-2-carbonitrile;3-(4-fluorophenyl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
4-bromo-3-(4-fluorophenyl)-1-methylpyrazole;3-fluoro-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyridine-2-carbonitrile;3-(4-fluorophenyl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 853.53 g/mol, XLogP of 8.81, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(4-fluorophenyl)-1-methylpyrazole;3-fluoro-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyridine-2-carbonitrile;3-(4-fluorophenyl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 160645731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).