4-amino-3-fluorophenol;4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;4,6-dichloropyrimidine;2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C42H44BCl3F2N14O4 — CID 158564878

About 4-amino-3-fluorophenol;4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;4,6-dichloropyrimidine;2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

4-amino-3-fluorophenol;4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;4,6-dichloropyrimidine;2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 158564878) has the molecular formula C42H44BCl3F2N14O4 and a molecular weight of 964.07 g/mol. Its IUPAC name is 4-amino-3-fluorophenol;4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;4,6-dichloropyrimidine;2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: 4-amino-3-fluorophenol;4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;4,6-dichloropyrimidine;2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 158564878
• Molecular Formula: C42H44BCl3F2N14O4
• Molecular Weight: 964.07 g/mol
• Exact Mass: 962.28
• IUPAC Name: 4-amino-3-fluorophenol;4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;4,6-dichloropyrimidine;2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: Clc1cc(Cl)ncn1.Cn1cc(-c2cc(Cl)ncn2)cn1.Cn1cc(-c2cc(Oc3ccc(N)c(F)c3)ncn2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.Nc1ccc(O)cc1F
• InChI: InChI=1S/C14H12FN5O.C10H17BN2O2.C8H7ClN4.C6H6FNO.C4H2Cl2N2/c1-20-7-9(6-19-20)13-5-14(18-8-17-13)21-10-2-3-12(16)11(15)4-10;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;1-13-4-6(3-12-13)7-2-8(9)11-5-10-7;7-5-3-4(9)1-2-6(5)8;5-3-1-4(6)8-2-7-3/h2-8H,16H2,1H3;6-7H,1-5H3;2-5H,1H3;1-3,9H,8H2;1-2H
• InChIKey: HRIPRTUPXKUXIQ-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 230.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.07
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'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-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;4,6-dichloropyrimidine;2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of 4-amino-3-fluorophenol;4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;4,6-dichloropyrimidine;2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 158564878) is 4-amino-3-fluorophenol;4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;4,6-dichloropyrimidine;2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;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-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;4,6-dichloropyrimidine;2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for 4-amino-3-fluorophenol;4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;4,6-dichloropyrimidine;2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Clc1cc(Cl)ncn1.Cn1cc(-c2cc(Cl)ncn2)cn1.Cn1cc(-c2cc(Oc3ccc(N)c(F)c3)ncn2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.Nc1ccc(O)cc1F.

What is the InChIKey of 4-amino-3-fluorophenol;4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;4,6-dichloropyrimidine;2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is HRIPRTUPXKUXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN5O.C10H17BN2O2.C8H7ClN4.C6H6FNO.C4H2Cl2N2/c1-20-7-9(6-19-20)13-5-14(18-8-17-13)21-10-2-3-12(16)11(15)4-10;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;1-13-4-6(3-12-13)7-2-8(9)11-5-10-7;7-5-3-4(9)1-2-6(5)8;5-3-1-4(6)8-2-7-3/h2-8H,16H2,1H3;6-7H,1-5H3;2-5H,1H3;1-3,9H,8H2;1-2H.

What are the key properties of 4-amino-3-fluorophenol;4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;4,6-dichloropyrimidine;2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

4-amino-3-fluorophenol;4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;4,6-dichloropyrimidine;2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 964.07 g/mol, XLogP of 7.54, 5 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-fluorophenol;4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;4,6-dichloropyrimidine;2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 158564878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).