3-amino-4-fluorophenol;carbanide;4-chloro-2-methylsulfanylpyrimidine;2-fluoro-5-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyaniline;4-(1-methylpyrazol-4-yl)-2H-pyrimidin-2-ide;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;yttrium

C44H50BClF2N14O4SY-2 — CID 158129090

About 3-amino-4-fluorophenol;carbanide;4-chloro-2-methylsulfanylpyrimidine;2-fluoro-5-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyaniline;4-(1-methylpyrazol-4-yl)-2H-pyrimidin-2-ide;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;yttrium

3-amino-4-fluorophenol;carbanide;4-chloro-2-methylsulfanylpyrimidine;2-fluoro-5-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyaniline;4-(1-methylpyrazol-4-yl)-2H-pyrimidin-2-ide;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;yttrium (PubChem CID 158129090) has the molecular formula C44H50BClF2N14O4SY-2 and a molecular weight of 1044.21 g/mol. Its IUPAC name is 3-amino-4-fluorophenol;carbanide;4-chloro-2-methylsulfanylpyrimidine;2-fluoro-5-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyaniline;4-(1-methylpyrazol-4-yl)-2H-pyrimidin-2-ide;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;yttrium.

Molecular Properties

• Compound Name: 3-amino-4-fluorophenol;carbanide;4-chloro-2-methylsulfanylpyrimidine;2-fluoro-5-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyaniline;4-(1-methylpyrazol-4-yl)-2H-pyrimidin-2-ide;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;yttrium
• PubChem CID: 158129090
• Molecular Formula: C44H50BClF2N14O4SY-2
• Molecular Weight: 1044.21 g/mol
• Exact Mass: 1043.27
• IUPAC Name: 3-amino-4-fluorophenol;carbanide;4-chloro-2-methylsulfanylpyrimidine;2-fluoro-5-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyaniline;4-(1-methylpyrazol-4-yl)-2H-pyrimidin-2-ide;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;yttrium
• SMILES: CSc1nccc(Cl)n1.Cn1cc(-c2ccn[c-]n2)cn1.Cn1cc(-c2ccnc(Oc3ccc(F)c(N)c3)n2)cn1.Cn1ccc(B2OC(C)(C)C(C)(C)O2)n1.Nc1cc(O)ccc1F.[CH3-].[Y]
• InChI: InChI=1S/C14H12FN5O.C10H17BN2O2.C8H7N4.C6H6FNO.C5H5ClN2S.CH3.Y/c1-20-8-9(7-18-20)13-4-5-17-14(19-13)21-10-2-3-11(15)12(16)6-10;1-9(2)10(3,4)15-11(14-9)8-6-7-13(5)12-8;1-12-5-7(4-11-12)8-2-3-9-6-10-8;7-5-2-1-4(9)3-6(5)8;1-9-5-7-3-2-4(6)8-5;;/h2-8H,16H2,1H3;6-7H,1-5H3;2-5H,1H3;1-3,9H,8H2;2-3H,1H3;1H3;/q;;-1;;;-1
• InChIKey: UQARWNAWERUJCJ-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 230.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.21
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluorophenol;carbanide;4-chloro-2-methylsulfanylpyrimidine;2-fluoro-5-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyaniline;4-(1-methylpyrazol-4-yl)-2H-pyrimidin-2-ide;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;yttrium?

The IUPAC name of 3-amino-4-fluorophenol;carbanide;4-chloro-2-methylsulfanylpyrimidine;2-fluoro-5-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyaniline;4-(1-methylpyrazol-4-yl)-2H-pyrimidin-2-ide;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;yttrium (CID 158129090) is 3-amino-4-fluorophenol;carbanide;4-chloro-2-methylsulfanylpyrimidine;2-fluoro-5-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyaniline;4-(1-methylpyrazol-4-yl)-2H-pyrimidin-2-ide;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;yttrium.

What is the SMILES notation for 3-amino-4-fluorophenol;carbanide;4-chloro-2-methylsulfanylpyrimidine;2-fluoro-5-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyaniline;4-(1-methylpyrazol-4-yl)-2H-pyrimidin-2-ide;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;yttrium?

The canonical SMILES for 3-amino-4-fluorophenol;carbanide;4-chloro-2-methylsulfanylpyrimidine;2-fluoro-5-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyaniline;4-(1-methylpyrazol-4-yl)-2H-pyrimidin-2-ide;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;yttrium is CSc1nccc(Cl)n1.Cn1cc(-c2ccn[c-]n2)cn1.Cn1cc(-c2ccnc(Oc3ccc(F)c(N)c3)n2)cn1.Cn1ccc(B2OC(C)(C)C(C)(C)O2)n1.Nc1cc(O)ccc1F.[CH3-].[Y].

What is the InChIKey of 3-amino-4-fluorophenol;carbanide;4-chloro-2-methylsulfanylpyrimidine;2-fluoro-5-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyaniline;4-(1-methylpyrazol-4-yl)-2H-pyrimidin-2-ide;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;yttrium?

The InChIKey is UQARWNAWERUJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN5O.C10H17BN2O2.C8H7N4.C6H6FNO.C5H5ClN2S.CH3.Y/c1-20-8-9(7-18-20)13-4-5-17-14(19-13)21-10-2-3-11(15)12(16)6-10;1-9(2)10(3,4)15-11(14-9)8-6-7-13(5)12-8;1-12-5-7(4-11-12)8-2-3-9-6-10-8;7-5-2-1-4(9)3-6(5)8;1-9-5-7-3-2-4(6)8-5;;/h2-8H,16H2,1H3;6-7H,1-5H3;2-5H,1H3;1-3,9H,8H2;2-3H,1H3;1H3;/q;;-1;;;-1;.

What are the key properties of 3-amino-4-fluorophenol;carbanide;4-chloro-2-methylsulfanylpyrimidine;2-fluoro-5-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyaniline;4-(1-methylpyrazol-4-yl)-2H-pyrimidin-2-ide;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;yttrium?

3-amino-4-fluorophenol;carbanide;4-chloro-2-methylsulfanylpyrimidine;2-fluoro-5-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyaniline;4-(1-methylpyrazol-4-yl)-2H-pyrimidin-2-ide;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;yttrium has a molecular weight of 1044.21 g/mol, XLogP of 7.20, 6 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-fluorophenol;carbanide;4-chloro-2-methylsulfanylpyrimidine;2-fluoro-5-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyaniline;4-(1-methylpyrazol-4-yl)-2H-pyrimidin-2-ide;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;yttrium is sourced from PubChem (CID 158129090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).