5-(1-benzofuran-6-yl)-3-(3-bromophenyl)-1H-pyrazole

C17H11BrN2O — CID 142469498

IUPAC5-(1-benzofuran-6-yl)-3-(3-bromophenyl)-1H-pyrazole
SMILESBrc1cccc(-c2cc(-c3ccc4ccoc4c3)[nH]n2)c1
InChIInChI=1S/C17H11BrN2O/c18-14-3-1-2-12(8-14)15-10-16(20-19-15)13-5-4-11-6-7-21-17(11)9-13/h1-10H,(H,19,20)
InChIKeyVMUAACLTZHIOLX-UHFFFAOYSA-N
MW339.19 g/mol
LogP5.25
Rot. Bonds2

About 5-(1-benzofuran-6-yl)-3-(3-bromophenyl)-1H-pyrazole

5-(1-benzofuran-6-yl)-3-(3-bromophenyl)-1H-pyrazole (PubChem CID 142469498) has the molecular formula C17H11BrN2O and a molecular weight of 339.19 g/mol. Its IUPAC name is 5-(1-benzofuran-6-yl)-3-(3-bromophenyl)-1H-pyrazole.

Molecular Properties

Compound Name5-(1-benzofuran-6-yl)-3-(3-bromophenyl)-1H-pyrazole
PubChem CID142469498
Molecular FormulaC17H11BrN2O
Molecular Weight339.19 g/mol
Exact Mass338.01
IUPAC Name5-(1-benzofuran-6-yl)-3-(3-bromophenyl)-1H-pyrazole
SMILESBrc1cccc(-c2cc(-c3ccc4ccoc4c3)[nH]n2)c1
InChIInChI=1S/C17H11BrN2O/c18-14-3-1-2-12(8-14)15-10-16(20-19-15)13-5-4-11-6-7-21-17(11)9-13/h1-10H,(H,19,20)
InChIKeyVMUAACLTZHIOLX-UHFFFAOYSA-N
XLogP5.25
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.19
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzofuran-6-yl)-3-(3-bromophenyl)-1H-pyrazole?
The IUPAC name of 5-(1-benzofuran-6-yl)-3-(3-bromophenyl)-1H-pyrazole (CID 142469498) is 5-(1-benzofuran-6-yl)-3-(3-bromophenyl)-1H-pyrazole.
What is the SMILES notation for 5-(1-benzofuran-6-yl)-3-(3-bromophenyl)-1H-pyrazole?
The canonical SMILES for 5-(1-benzofuran-6-yl)-3-(3-bromophenyl)-1H-pyrazole is Brc1cccc(-c2cc(-c3ccc4ccoc4c3)[nH]n2)c1.
What is the InChIKey of 5-(1-benzofuran-6-yl)-3-(3-bromophenyl)-1H-pyrazole?
The InChIKey is VMUAACLTZHIOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN2O/c18-14-3-1-2-12(8-14)15-10-16(20-19-15)13-5-4-11-6-7-21-17(11)9-13/h1-10H,(H,19,20).
What are the key properties of 5-(1-benzofuran-6-yl)-3-(3-bromophenyl)-1H-pyrazole?
5-(1-benzofuran-6-yl)-3-(3-bromophenyl)-1H-pyrazole has a molecular weight of 339.19 g/mol, XLogP of 5.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzofuran-6-yl)-3-(3-bromophenyl)-1H-pyrazole is sourced from PubChem (CID 142469498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).