(4-bromophenyl)-[3-(1-phenylpyrazol-4-yl)-1-benzofuran-2-yl]methanone

C24H15BrN2O2 — CID 44724814

IUPAC(4-bromophenyl)-[3-(1-phenylpyrazol-4-yl)-1-benzofuran-2-yl]methanone
SMILESO=C(c1ccc(Br)cc1)c1oc2ccccc2c1-c1cnn(-c2ccccc2)c1
InChIInChI=1S/C24H15BrN2O2/c25-18-12-10-16(11-13-18)23(28)24-22(20-8-4-5-9-21(20)29-24)17-14-26-27(15-17)19-6-2-1-3-7-19/h1-15H
InChIKeyJAHUBFSREISKHT-UHFFFAOYSA-N
MW443.30 g/mol
LogP6.28
Rot. Bonds4

About (4-bromophenyl)-[3-(1-phenylpyrazol-4-yl)-1-benzofuran-2-yl]methanone

(4-bromophenyl)-[3-(1-phenylpyrazol-4-yl)-1-benzofuran-2-yl]methanone (PubChem CID 44724814) has the molecular formula C24H15BrN2O2 and a molecular weight of 443.30 g/mol. Its IUPAC name is (4-bromophenyl)-[3-(1-phenylpyrazol-4-yl)-1-benzofuran-2-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[3-(1-phenylpyrazol-4-yl)-1-benzofuran-2-yl]methanone
PubChem CID44724814
Molecular FormulaC24H15BrN2O2
Molecular Weight443.30 g/mol
Exact Mass442.03
IUPAC Name(4-bromophenyl)-[3-(1-phenylpyrazol-4-yl)-1-benzofuran-2-yl]methanone
SMILESO=C(c1ccc(Br)cc1)c1oc2ccccc2c1-c1cnn(-c2ccccc2)c1
InChIInChI=1S/C24H15BrN2O2/c25-18-12-10-16(11-13-18)23(28)24-22(20-8-4-5-9-21(20)29-24)17-14-26-27(15-17)19-6-2-1-3-7-19/h1-15H
InChIKeyJAHUBFSREISKHT-UHFFFAOYSA-N
XLogP6.28
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.30
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[3-(1-phenylpyrazol-4-yl)-1-benzofuran-2-yl]methanone?
The IUPAC name of (4-bromophenyl)-[3-(1-phenylpyrazol-4-yl)-1-benzofuran-2-yl]methanone (CID 44724814) is (4-bromophenyl)-[3-(1-phenylpyrazol-4-yl)-1-benzofuran-2-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[3-(1-phenylpyrazol-4-yl)-1-benzofuran-2-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[3-(1-phenylpyrazol-4-yl)-1-benzofuran-2-yl]methanone is O=C(c1ccc(Br)cc1)c1oc2ccccc2c1-c1cnn(-c2ccccc2)c1.
What is the InChIKey of (4-bromophenyl)-[3-(1-phenylpyrazol-4-yl)-1-benzofuran-2-yl]methanone?
The InChIKey is JAHUBFSREISKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15BrN2O2/c25-18-12-10-16(11-13-18)23(28)24-22(20-8-4-5-9-21(20)29-24)17-14-26-27(15-17)19-6-2-1-3-7-19/h1-15H.
What are the key properties of (4-bromophenyl)-[3-(1-phenylpyrazol-4-yl)-1-benzofuran-2-yl]methanone?
(4-bromophenyl)-[3-(1-phenylpyrazol-4-yl)-1-benzofuran-2-yl]methanone has a molecular weight of 443.30 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[3-(1-phenylpyrazol-4-yl)-1-benzofuran-2-yl]methanone is sourced from PubChem (CID 44724814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).