[4-(5-bromo-1-benzofuran-2-carbonyl)-1-phenylpyrazol-3-yl]-phenylmethanone

C25H15BrN2O3 — CID 139234214

IUPAC[4-(5-bromo-1-benzofuran-2-carbonyl)-1-phenylpyrazol-3-yl]-phenylmethanone
SMILESO=C(c1cc2cc(Br)ccc2o1)c1cn(-c2ccccc2)nc1C(=O)c1ccccc1
InChIInChI=1S/C25H15BrN2O3/c26-18-11-12-21-17(13-18)14-22(31-21)25(30)20-15-28(19-9-5-2-6-10-19)27-23(20)24(29)16-7-3-1-4-8-16/h1-15H
InChIKeyVNXOMHZSTSSCIF-UHFFFAOYSA-N
MW471.31 g/mol
LogP5.84
Rot. Bonds5

About [4-(5-bromo-1-benzofuran-2-carbonyl)-1-phenylpyrazol-3-yl]-phenylmethanone

[4-(5-bromo-1-benzofuran-2-carbonyl)-1-phenylpyrazol-3-yl]-phenylmethanone (PubChem CID 139234214) has the molecular formula C25H15BrN2O3 and a molecular weight of 471.31 g/mol. Its IUPAC name is [4-(5-bromo-1-benzofuran-2-carbonyl)-1-phenylpyrazol-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(5-bromo-1-benzofuran-2-carbonyl)-1-phenylpyrazol-3-yl]-phenylmethanone
PubChem CID139234214
Molecular FormulaC25H15BrN2O3
Molecular Weight471.31 g/mol
Exact Mass470.03
IUPAC Name[4-(5-bromo-1-benzofuran-2-carbonyl)-1-phenylpyrazol-3-yl]-phenylmethanone
SMILESO=C(c1cc2cc(Br)ccc2o1)c1cn(-c2ccccc2)nc1C(=O)c1ccccc1
InChIInChI=1S/C25H15BrN2O3/c26-18-11-12-21-17(13-18)14-22(31-21)25(30)20-15-28(19-9-5-2-6-10-19)27-23(20)24(29)16-7-3-1-4-8-16/h1-15H
InChIKeyVNXOMHZSTSSCIF-UHFFFAOYSA-N
XLogP5.84
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.31
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(5-bromo-1-benzofuran-2-carbonyl)-1-phenylpyrazol-3-yl]-phenylmethanone?
The IUPAC name of [4-(5-bromo-1-benzofuran-2-carbonyl)-1-phenylpyrazol-3-yl]-phenylmethanone (CID 139234214) is [4-(5-bromo-1-benzofuran-2-carbonyl)-1-phenylpyrazol-3-yl]-phenylmethanone.
What is the SMILES notation for [4-(5-bromo-1-benzofuran-2-carbonyl)-1-phenylpyrazol-3-yl]-phenylmethanone?
The canonical SMILES for [4-(5-bromo-1-benzofuran-2-carbonyl)-1-phenylpyrazol-3-yl]-phenylmethanone is O=C(c1cc2cc(Br)ccc2o1)c1cn(-c2ccccc2)nc1C(=O)c1ccccc1.
What is the InChIKey of [4-(5-bromo-1-benzofuran-2-carbonyl)-1-phenylpyrazol-3-yl]-phenylmethanone?
The InChIKey is VNXOMHZSTSSCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15BrN2O3/c26-18-11-12-21-17(13-18)14-22(31-21)25(30)20-15-28(19-9-5-2-6-10-19)27-23(20)24(29)16-7-3-1-4-8-16/h1-15H.
What are the key properties of [4-(5-bromo-1-benzofuran-2-carbonyl)-1-phenylpyrazol-3-yl]-phenylmethanone?
[4-(5-bromo-1-benzofuran-2-carbonyl)-1-phenylpyrazol-3-yl]-phenylmethanone has a molecular weight of 471.31 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-bromo-1-benzofuran-2-carbonyl)-1-phenylpyrazol-3-yl]-phenylmethanone is sourced from PubChem (CID 139234214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).