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

C34H35BBr2IN5O2 — CID 167607732

IUPAC3-bromo-1-phenylpyrazole;3-bromo-1H-pyrrole;iodobenzene;1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESBrc1cc[nH]c1.Brc1ccn(-c2ccccc2)n1.CC1(C)OB(c2ccn(-c3ccccc3)n2)OC1(C)C.Ic1ccccc1
InChIInChI=1S/C15H19BN2O2.C9H7BrN2.C6H5I.C4H4BrN/c1-14(2)15(3,4)20-16(19-14)13-10-11-18(17-13)12-8-6-5-7-9-12;10-9-6-7-12(11-9)8-4-2-1-3-5-8;7-6-4-2-1-3-5-6;5-4-1-2-6-3-4/h5-11H,1-4H3;1-7H;1-5H;1-3,6H
InChIKeyKPQQVGJPINBIRW-UHFFFAOYSA-N
MW843.21 g/mol
LogP8.87
Rot. Bonds3

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

3-bromo-1-phenylpyrazole;3-bromo-1H-pyrrole;iodobenzene;1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 167607732) has the molecular formula C34H35BBr2IN5O2 and a molecular weight of 843.21 g/mol. Its IUPAC name is 3-bromo-1-phenylpyrazole;3-bromo-1H-pyrrole;iodobenzene;1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name3-bromo-1-phenylpyrazole;3-bromo-1H-pyrrole;iodobenzene;1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID167607732
Molecular FormulaC34H35BBr2IN5O2
Molecular Weight843.21 g/mol
Exact Mass841.03
IUPAC Name3-bromo-1-phenylpyrazole;3-bromo-1H-pyrrole;iodobenzene;1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESBrc1cc[nH]c1.Brc1ccn(-c2ccccc2)n1.CC1(C)OB(c2ccn(-c3ccccc3)n2)OC1(C)C.Ic1ccccc1
InChIInChI=1S/C15H19BN2O2.C9H7BrN2.C6H5I.C4H4BrN/c1-14(2)15(3,4)20-16(19-14)13-10-11-18(17-13)12-8-6-5-7-9-12;10-9-6-7-12(11-9)8-4-2-1-3-5-8;7-6-4-2-1-3-5-6;5-4-1-2-6-3-4/h5-11H,1-4H3;1-7H;1-5H;1-3,6H
InChIKeyKPQQVGJPINBIRW-UHFFFAOYSA-N
XLogP8.87
TPSA69.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.21
LogP ≤ 58.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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
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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-phenylpyrazole;3-bromo-1H-pyrrole;iodobenzene;1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 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) is 3-bromo-1-phenylpyrazole;3-bromo-1H-pyrrole;iodobenzene;1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 3-bromo-1-phenylpyrazole;3-bromo-1H-pyrrole;iodobenzene;1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 3-bromo-1-phenylpyrazole;3-bromo-1H-pyrrole;iodobenzene;1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Brc1cc[nH]c1.Brc1ccn(-c2ccccc2)n1.CC1(C)OB(c2ccn(-c3ccccc3)n2)OC1(C)C.Ic1ccccc1.
What is the InChIKey of 3-bromo-1-phenylpyrazole;3-bromo-1H-pyrrole;iodobenzene;1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is KPQQVGJPINBIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BN2O2.C9H7BrN2.C6H5I.C4H4BrN/c1-14(2)15(3,4)20-16(19-14)13-10-11-18(17-13)12-8-6-5-7-9-12;10-9-6-7-12(11-9)8-4-2-1-3-5-8;7-6-4-2-1-3-5-6;5-4-1-2-6-3-4/h5-11H,1-4H3;1-7H;1-5H;1-3,6H.
What are the key properties of 3-bromo-1-phenylpyrazole;3-bromo-1H-pyrrole;iodobenzene;1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
3-bromo-1-phenylpyrazole;3-bromo-1H-pyrrole;iodobenzene;1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 843.21 g/mol, XLogP of 8.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-phenylpyrazole;3-bromo-1H-pyrrole;iodobenzene;1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 167607732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).