4-bromo-1-phenylpyrazole;4-bromo-1H-pyrazole;iodobenzene;1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C33H34BBr2IN6O2 — CID 161396202

IUPAC4-bromo-1-phenylpyrazole;4-bromo-1H-pyrazole;iodobenzene;1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESBrc1cn[nH]c1.Brc1cnn(-c2ccccc2)c1.CC1(C)OB(c2cnn(-c3ccccc3)c2)OC1(C)C.Ic1ccccc1
InChIInChI=1S/C15H19BN2O2.C9H7BrN2.C6H5I.C3H3BrN2/c1-14(2)15(3,4)20-16(19-14)12-10-17-18(11-12)13-8-6-5-7-9-13;10-8-6-11-12(7-8)9-4-2-1-3-5-9;7-6-4-2-1-3-5-6;4-3-1-5-6-2-3/h5-11H,1-4H3;1-7H;1-5H;1-2H,(H,5,6)
InChIKeyVTQAOBPXOIFOQR-UHFFFAOYSA-N
MW844.20 g/mol
LogP8.27
Rot. Bonds3

About 4-bromo-1-phenylpyrazole;4-bromo-1H-pyrazole;iodobenzene;1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

4-bromo-1-phenylpyrazole;4-bromo-1H-pyrazole;iodobenzene;1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 161396202) has the molecular formula C33H34BBr2IN6O2 and a molecular weight of 844.20 g/mol. Its IUPAC name is 4-bromo-1-phenylpyrazole;4-bromo-1H-pyrazole;iodobenzene;1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name4-bromo-1-phenylpyrazole;4-bromo-1H-pyrazole;iodobenzene;1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID161396202
Molecular FormulaC33H34BBr2IN6O2
Molecular Weight844.20 g/mol
Exact Mass842.02
IUPAC Name4-bromo-1-phenylpyrazole;4-bromo-1H-pyrazole;iodobenzene;1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESBrc1cn[nH]c1.Brc1cnn(-c2ccccc2)c1.CC1(C)OB(c2cnn(-c3ccccc3)c2)OC1(C)C.Ic1ccccc1
InChIInChI=1S/C15H19BN2O2.C9H7BrN2.C6H5I.C3H3BrN2/c1-14(2)15(3,4)20-16(19-14)12-10-17-18(11-12)13-8-6-5-7-9-13;10-8-6-11-12(7-8)9-4-2-1-3-5-9;7-6-4-2-1-3-5-6;4-3-1-5-6-2-3/h5-11H,1-4H3;1-7H;1-5H;1-2H,(H,5,6)
InChIKeyVTQAOBPXOIFOQR-UHFFFAOYSA-N
XLogP8.27
TPSA82.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.20
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-(2-fluorophenyl)pyrazole;[bromo(methyl)-lambda3-bromanyl]formic acid;1-fluoro-2-iodobenzene;1-(2-fluorophenyl)pyrazole;1-(2-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1H-pyrazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157865238
1-phenyl-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 159917662
Sodium;4-bromo-1-phenylpyrazole;(1-phenylpyrazol-4-yl)boronic acid;1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;periodate
CID 160387946
3-bromo-1-phenylpyrazole;5-bromo-1H-pyrazole;iodobenzene;1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 161707792
3-bromo-1-phenylpyrazole;3-bromo-1H-pyrrole;iodobenzene;1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 167607732
1-(bromomethyl)-4-methylbenzene;4-bromo-1-[(4-methylphenyl)methyl]pyrazole;4-bromo-1H-pyrazole;1-[(4-methylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 167683710

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-phenylpyrazole;4-bromo-1H-pyrazole;iodobenzene;1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 4-bromo-1-phenylpyrazole;4-bromo-1H-pyrazole;iodobenzene;1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 161396202) is 4-bromo-1-phenylpyrazole;4-bromo-1H-pyrazole;iodobenzene;1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 4-bromo-1-phenylpyrazole;4-bromo-1H-pyrazole;iodobenzene;1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 4-bromo-1-phenylpyrazole;4-bromo-1H-pyrazole;iodobenzene;1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Brc1cn[nH]c1.Brc1cnn(-c2ccccc2)c1.CC1(C)OB(c2cnn(-c3ccccc3)c2)OC1(C)C.Ic1ccccc1.
What is the InChIKey of 4-bromo-1-phenylpyrazole;4-bromo-1H-pyrazole;iodobenzene;1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is VTQAOBPXOIFOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BN2O2.C9H7BrN2.C6H5I.C3H3BrN2/c1-14(2)15(3,4)20-16(19-14)12-10-17-18(11-12)13-8-6-5-7-9-13;10-8-6-11-12(7-8)9-4-2-1-3-5-9;7-6-4-2-1-3-5-6;4-3-1-5-6-2-3/h5-11H,1-4H3;1-7H;1-5H;1-2H,(H,5,6).
What are the key properties of 4-bromo-1-phenylpyrazole;4-bromo-1H-pyrazole;iodobenzene;1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
4-bromo-1-phenylpyrazole;4-bromo-1H-pyrazole;iodobenzene;1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 844.20 g/mol, XLogP of 8.27, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-phenylpyrazole;4-bromo-1H-pyrazole;iodobenzene;1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 161396202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).