5-chloro-2-(1-methylpyrazol-4-yl)quinazoline;1,1-dichloroethane;2,5-dichloroquinazoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C32H34BCl5N8O2 — CID 158402200

About 5-chloro-2-(1-methylpyrazol-4-yl)quinazoline;1,1-dichloroethane;2,5-dichloroquinazoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

5-chloro-2-(1-methylpyrazol-4-yl)quinazoline;1,1-dichloroethane;2,5-dichloroquinazoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 158402200) has the molecular formula C32H34BCl5N8O2 and a molecular weight of 750.76 g/mol. Its IUPAC name is 5-chloro-2-(1-methylpyrazol-4-yl)quinazoline;1,1-dichloroethane;2,5-dichloroquinazoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: 5-chloro-2-(1-methylpyrazol-4-yl)quinazoline;1,1-dichloroethane;2,5-dichloroquinazoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 158402200
• Molecular Formula: C32H34BCl5N8O2
• Molecular Weight: 750.76 g/mol
• Exact Mass: 748.13
• IUPAC Name: 5-chloro-2-(1-methylpyrazol-4-yl)quinazoline;1,1-dichloroethane;2,5-dichloroquinazoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: CC(Cl)Cl.Clc1ncc2c(Cl)cccc2n1.Cn1cc(-c2ncc3c(Cl)cccc3n2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
• InChI: InChI=1S/C12H9ClN4.C10H17BN2O2.C8H4Cl2N2.C2H4Cl2/c1-17-7-8(5-15-17)12-14-6-9-10(13)3-2-4-11(9)16-12;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;9-6-2-1-3-7-5(6)4-11-8(10)12-7;1-2(3)4/h2-7H,1H3;6-7H,1-5H3;1-4H;2H,1H3
• InChIKey: GYFYBWQWGAQYKS-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 105.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.76
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(1-methylpyrazol-4-yl)quinazoline;1,1-dichloroethane;2,5-dichloroquinazoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of 5-chloro-2-(1-methylpyrazol-4-yl)quinazoline;1,1-dichloroethane;2,5-dichloroquinazoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 158402200) is 5-chloro-2-(1-methylpyrazol-4-yl)quinazoline;1,1-dichloroethane;2,5-dichloroquinazoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for 5-chloro-2-(1-methylpyrazol-4-yl)quinazoline;1,1-dichloroethane;2,5-dichloroquinazoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for 5-chloro-2-(1-methylpyrazol-4-yl)quinazoline;1,1-dichloroethane;2,5-dichloroquinazoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC(Cl)Cl.Clc1ncc2c(Cl)cccc2n1.Cn1cc(-c2ncc3c(Cl)cccc3n2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.

What is the InChIKey of 5-chloro-2-(1-methylpyrazol-4-yl)quinazoline;1,1-dichloroethane;2,5-dichloroquinazoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is GYFYBWQWGAQYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4.C10H17BN2O2.C8H4Cl2N2.C2H4Cl2/c1-17-7-8(5-15-17)12-14-6-9-10(13)3-2-4-11(9)16-12;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;9-6-2-1-3-7-5(6)4-11-8(10)12-7;1-2(3)4/h2-7H,1H3;6-7H,1-5H3;1-4H;2H,1H3.

What are the key properties of 5-chloro-2-(1-methylpyrazol-4-yl)quinazoline;1,1-dichloroethane;2,5-dichloroquinazoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

5-chloro-2-(1-methylpyrazol-4-yl)quinazoline;1,1-dichloroethane;2,5-dichloroquinazoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 750.76 g/mol, XLogP of 8.15, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-(1-methylpyrazol-4-yl)quinazoline;1,1-dichloroethane;2,5-dichloroquinazoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 158402200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).