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

C29H26N4O — CID 23829242

IUPAC1-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4-piperidin-1-ylphenyl)methanimine
SMILESC(=N/c1ccc(N2CCCCC2)cc1)\c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1
InChIInChI=1S/C29H26N4O/c1-3-10-26(11-4-1)33-21-23(29(31-33)28-19-22-9-5-6-12-27(22)34-28)20-30-24-13-15-25(16-14-24)32-17-7-2-8-18-32/h1,3-6,9-16,19-21H,2,7-8,17-18H2/b30-20+
InChIKeyNWEVFCPSIWPLJJ-TWKHWXDSSA-N
MW446.55 g/mol
LogP7.03
Rot. Bonds5

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

1-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4-piperidin-1-ylphenyl)methanimine (PubChem CID 23829242) has the molecular formula C29H26N4O and a molecular weight of 446.55 g/mol. Its IUPAC name is 1-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4-piperidin-1-ylphenyl)methanimine.

Molecular Properties

Compound Name1-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4-piperidin-1-ylphenyl)methanimine
PubChem CID23829242
Molecular FormulaC29H26N4O
Molecular Weight446.55 g/mol
Exact Mass446.21
IUPAC Name1-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4-piperidin-1-ylphenyl)methanimine
SMILESC(=N/c1ccc(N2CCCCC2)cc1)\c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1
InChIInChI=1S/C29H26N4O/c1-3-10-26(11-4-1)33-21-23(29(31-33)28-19-22-9-5-6-12-27(22)34-28)20-30-24-13-15-25(16-14-24)32-17-7-2-8-18-32/h1,3-6,9-16,19-21H,2,7-8,17-18H2/b30-20+
InChIKeyNWEVFCPSIWPLJJ-TWKHWXDSSA-N
XLogP7.03
TPSA46.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-piperidin-1-ylphenyl)methanimine?
The IUPAC name of 1-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4-piperidin-1-ylphenyl)methanimine (CID 23829242) is 1-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4-piperidin-1-ylphenyl)methanimine.
What is the SMILES notation for 1-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4-piperidin-1-ylphenyl)methanimine?
The canonical SMILES for 1-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4-piperidin-1-ylphenyl)methanimine is C(=N/c1ccc(N2CCCCC2)cc1)\c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1.
What is the InChIKey of 1-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4-piperidin-1-ylphenyl)methanimine?
The InChIKey is NWEVFCPSIWPLJJ-TWKHWXDSSA-N. The full InChI is InChI=1S/C29H26N4O/c1-3-10-26(11-4-1)33-21-23(29(31-33)28-19-22-9-5-6-12-27(22)34-28)20-30-24-13-15-25(16-14-24)32-17-7-2-8-18-32/h1,3-6,9-16,19-21H,2,7-8,17-18H2/b30-20+.
What are the key properties of 1-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4-piperidin-1-ylphenyl)methanimine?
1-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4-piperidin-1-ylphenyl)methanimine has a molecular weight of 446.55 g/mol, XLogP of 7.03, 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-piperidin-1-ylphenyl)methanimine is sourced from PubChem (CID 23829242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).