4-amino-3-fluorophenol;4-[(2-chloro-4-pyridinyl)oxy]-2-fluoroaniline;2,4-dichloropyridine;2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C51H63BCl3F3N10O5 — CID 161058841

About 4-amino-3-fluorophenol;4-[(2-chloro-4-pyridinyl)oxy]-2-fluoroaniline;2,4-dichloropyridine;2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

4-amino-3-fluorophenol;4-[(2-chloro-4-pyridinyl)oxy]-2-fluoroaniline;2,4-dichloropyridine;2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 161058841) has the molecular formula C51H63BCl3F3N10O5 and a molecular weight of 1070.29 g/mol. Its IUPAC name is 4-amino-3-fluorophenol;4-[(2-chloro-4-pyridinyl)oxy]-2-fluoroaniline;2,4-dichloropyridine;2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: 4-amino-3-fluorophenol;4-[(2-chloro-4-pyridinyl)oxy]-2-fluoroaniline;2,4-dichloropyridine;2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 161058841
• Molecular Formula: C51H63BCl3F3N10O5
• Molecular Weight: 1070.29 g/mol
• Exact Mass: 1068.41
• IUPAC Name: 4-amino-3-fluorophenol;4-[(2-chloro-4-pyridinyl)oxy]-2-fluoroaniline;2,4-dichloropyridine;2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: C.C.C.C.Clc1ccnc(Cl)c1.Cn1cc(-c2cc(Oc3ccc(N)c(F)c3)ccn2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.Nc1ccc(O)cc1F.Nc1ccc(Oc2ccnc(Cl)c2)cc1F
• InChI: InChI=1S/C15H13FN4O.C11H8ClFN2O.C10H17BN2O2.C6H6FNO.C5H3Cl2N.4CH4/c1-20-9-10(8-19-20)15-7-12(4-5-18-15)21-11-2-3-14(17)13(16)6-11;12-11-6-8(3-4-15-11)16-7-1-2-10(14)9(13)5-7;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;7-5-3-4(9)1-2-6(5)8;6-4-1-2-8-5(7)3-4;;;;/h2-9H,17H2,1H3;1-6H,14H2;6-7H,1-5H3;1-3,9H,8H2;1-3H;4*1H4
• InChIKey: UDCUKPLPWPAWBJ-UHFFFAOYSA-N
• XLogP: 13.01
• TPSA: 209.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1070.29
LogP ≤ 5	13.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-fluorophenol;4-[(2-chloro-4-pyridinyl)oxy]-2-fluoroaniline;2,4-dichloropyridine;2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of 4-amino-3-fluorophenol;4-[(2-chloro-4-pyridinyl)oxy]-2-fluoroaniline;2,4-dichloropyridine;2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 161058841) is 4-amino-3-fluorophenol;4-[(2-chloro-4-pyridinyl)oxy]-2-fluoroaniline;2,4-dichloropyridine;2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for 4-amino-3-fluorophenol;4-[(2-chloro-4-pyridinyl)oxy]-2-fluoroaniline;2,4-dichloropyridine;2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for 4-amino-3-fluorophenol;4-[(2-chloro-4-pyridinyl)oxy]-2-fluoroaniline;2,4-dichloropyridine;2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is C.C.C.C.Clc1ccnc(Cl)c1.Cn1cc(-c2cc(Oc3ccc(N)c(F)c3)ccn2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.Nc1ccc(O)cc1F.Nc1ccc(Oc2ccnc(Cl)c2)cc1F.

What is the InChIKey of 4-amino-3-fluorophenol;4-[(2-chloro-4-pyridinyl)oxy]-2-fluoroaniline;2,4-dichloropyridine;2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is UDCUKPLPWPAWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O.C11H8ClFN2O.C10H17BN2O2.C6H6FNO.C5H3Cl2N.4CH4/c1-20-9-10(8-19-20)15-7-12(4-5-18-15)21-11-2-3-14(17)13(16)6-11;12-11-6-8(3-4-15-11)16-7-1-2-10(14)9(13)5-7;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;7-5-3-4(9)1-2-6(5)8;6-4-1-2-8-5(7)3-4;;;;/h2-9H,17H2,1H3;1-6H,14H2;6-7H,1-5H3;1-3,9H,8H2;1-3H;4*1H4.

What are the key properties of 4-amino-3-fluorophenol;4-[(2-chloro-4-pyridinyl)oxy]-2-fluoroaniline;2,4-dichloropyridine;2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

4-amino-3-fluorophenol;4-[(2-chloro-4-pyridinyl)oxy]-2-fluoroaniline;2,4-dichloropyridine;2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 1070.29 g/mol, XLogP of 13.01, 6 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-fluorophenol;4-[(2-chloro-4-pyridinyl)oxy]-2-fluoroaniline;2,4-dichloropyridine;2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 161058841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).