1-chloro-4-iodobenzene;4-(4-chlorophenyl)-1-propan-2-ylpyrazole;1-propan-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C48H63B2Cl2IN6O4 — CID 158552774

IUPAC1-chloro-4-iodobenzene;4-(4-chlorophenyl)-1-propan-2-ylpyrazole;1-propan-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC(C)n1cc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cn1.CC(C)n1cc(-c2ccc(Cl)cc2)cn1.CC(C)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.Clc1ccc(I)cc1
InChIInChI=1S/C18H25BN2O2.C12H21BN2O2.C12H13ClN2.C6H4ClI/c1-13(2)21-12-15(11-20-21)14-7-9-16(10-8-14)19-22-17(3,4)18(5,6)23-19;1-9(2)15-8-10(7-14-15)13-16-11(3,4)12(5,6)17-13;1-9(2)15-8-11(7-14-15)10-3-5-12(13)6-4-10;7-5-1-3-6(8)4-2-5/h7-13H,1-6H3;7-9H,1-6H3;3-9H,1-2H3;1-4H
InChIKeyHPXSWDHCYTVASG-UHFFFAOYSA-N
MW1007.50 g/mol
LogP11.92
Rot. Bonds7

About 1-chloro-4-iodobenzene;4-(4-chlorophenyl)-1-propan-2-ylpyrazole;1-propan-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

1-chloro-4-iodobenzene;4-(4-chlorophenyl)-1-propan-2-ylpyrazole;1-propan-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 158552774) has the molecular formula C48H63B2Cl2IN6O4 and a molecular weight of 1007.50 g/mol. Its IUPAC name is 1-chloro-4-iodobenzene;4-(4-chlorophenyl)-1-propan-2-ylpyrazole;1-propan-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-chloro-4-iodobenzene;4-(4-chlorophenyl)-1-propan-2-ylpyrazole;1-propan-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID158552774
Molecular FormulaC48H63B2Cl2IN6O4
Molecular Weight1007.50 g/mol
Exact Mass1006.35
IUPAC Name1-chloro-4-iodobenzene;4-(4-chlorophenyl)-1-propan-2-ylpyrazole;1-propan-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC(C)n1cc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cn1.CC(C)n1cc(-c2ccc(Cl)cc2)cn1.CC(C)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.Clc1ccc(I)cc1
InChIInChI=1S/C18H25BN2O2.C12H21BN2O2.C12H13ClN2.C6H4ClI/c1-13(2)21-12-15(11-20-21)14-7-9-16(10-8-14)19-22-17(3,4)18(5,6)23-19;1-9(2)15-8-10(7-14-15)13-16-11(3,4)12(5,6)17-13;1-9(2)15-8-11(7-14-15)10-3-5-12(13)6-4-10;7-5-1-3-6(8)4-2-5/h7-13H,1-6H3;7-9H,1-6H3;3-9H,1-2H3;1-4H
InChIKeyHPXSWDHCYTVASG-UHFFFAOYSA-N
XLogP11.92
TPSA90.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001007.50
LogP ≤ 511.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-chloro-4-iodobenzene;4-(4-chlorophenyl)-1-propan-2-ylpyrazole;1-propan-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole with MolForge

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Related Compounds

1-Chloro-4-iodobenzene;4-(4-chlorophenyl)-1-methylpyrazole;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 157740808
1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 158684286

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-iodobenzene;4-(4-chlorophenyl)-1-propan-2-ylpyrazole;1-propan-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-chloro-4-iodobenzene;4-(4-chlorophenyl)-1-propan-2-ylpyrazole;1-propan-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 158552774) is 1-chloro-4-iodobenzene;4-(4-chlorophenyl)-1-propan-2-ylpyrazole;1-propan-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-chloro-4-iodobenzene;4-(4-chlorophenyl)-1-propan-2-ylpyrazole;1-propan-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-chloro-4-iodobenzene;4-(4-chlorophenyl)-1-propan-2-ylpyrazole;1-propan-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC(C)n1cc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cn1.CC(C)n1cc(-c2ccc(Cl)cc2)cn1.CC(C)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.Clc1ccc(I)cc1.
What is the InChIKey of 1-chloro-4-iodobenzene;4-(4-chlorophenyl)-1-propan-2-ylpyrazole;1-propan-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is HPXSWDHCYTVASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BN2O2.C12H21BN2O2.C12H13ClN2.C6H4ClI/c1-13(2)21-12-15(11-20-21)14-7-9-16(10-8-14)19-22-17(3,4)18(5,6)23-19;1-9(2)15-8-10(7-14-15)13-16-11(3,4)12(5,6)17-13;1-9(2)15-8-11(7-14-15)10-3-5-12(13)6-4-10;7-5-1-3-6(8)4-2-5/h7-13H,1-6H3;7-9H,1-6H3;3-9H,1-2H3;1-4H.
What are the key properties of 1-chloro-4-iodobenzene;4-(4-chlorophenyl)-1-propan-2-ylpyrazole;1-propan-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-chloro-4-iodobenzene;4-(4-chlorophenyl)-1-propan-2-ylpyrazole;1-propan-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 1007.50 g/mol, XLogP of 11.92, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-iodobenzene;4-(4-chlorophenyl)-1-propan-2-ylpyrazole;1-propan-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 158552774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).