1-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4-methoxyphenyl)methanimine

C25H19N3O2 — CID 2360647

IUPAC1-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4-methoxyphenyl)methanimine
SMILESCOc1ccc(/N=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)cc1
InChIInChI=1S/C25H19N3O2/c1-29-22-13-11-20(12-14-22)26-16-19-17-28(21-8-3-2-4-9-21)27-25(19)24-15-18-7-5-6-10-23(18)30-24/h2-17H,1H3/b26-16+
InChIKeySBLIHOVFGGIGKX-WGOQTCKBSA-N
MW393.45 g/mol
LogP6.04
Rot. Bonds5

About 1-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4-methoxyphenyl)methanimine

1-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4-methoxyphenyl)methanimine (PubChem CID 2360647) has the molecular formula C25H19N3O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is 1-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4-methoxyphenyl)methanimine.

Molecular Properties

Compound Name1-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4-methoxyphenyl)methanimine
PubChem CID2360647
Molecular FormulaC25H19N3O2
Molecular Weight393.45 g/mol
Exact Mass393.15
IUPAC Name1-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4-methoxyphenyl)methanimine
SMILESCOc1ccc(/N=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)cc1
InChIInChI=1S/C25H19N3O2/c1-29-22-13-11-20(12-14-22)26-16-19-17-28(21-8-3-2-4-9-21)27-25(19)24-15-18-7-5-6-10-23(18)30-24/h2-17H,1H3/b26-16+
InChIKeySBLIHOVFGGIGKX-WGOQTCKBSA-N
XLogP6.04
TPSA52.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.45
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4-methoxyphenyl)methanimine?
The IUPAC name of 1-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4-methoxyphenyl)methanimine (CID 2360647) is 1-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4-methoxyphenyl)methanimine.
What is the SMILES notation for 1-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4-methoxyphenyl)methanimine?
The canonical SMILES for 1-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4-methoxyphenyl)methanimine is COc1ccc(/N=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)cc1.
What is the InChIKey of 1-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4-methoxyphenyl)methanimine?
The InChIKey is SBLIHOVFGGIGKX-WGOQTCKBSA-N. The full InChI is InChI=1S/C25H19N3O2/c1-29-22-13-11-20(12-14-22)26-16-19-17-28(21-8-3-2-4-9-21)27-25(19)24-15-18-7-5-6-10-23(18)30-24/h2-17H,1H3/b26-16+.
What are the key properties of 1-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4-methoxyphenyl)methanimine?
1-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4-methoxyphenyl)methanimine has a molecular weight of 393.45 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4-methoxyphenyl)methanimine is sourced from PubChem (CID 2360647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).