(Z)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-cyclohexyl-N-methylprop-2-enamide

C27H27N3O2 — CID 2123513

About (Z)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-cyclohexyl-N-methylprop-2-enamide

(Z)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-cyclohexyl-N-methylprop-2-enamide (PubChem CID 2123513) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is (Z)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-cyclohexyl-N-methylprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-cyclohexyl-N-methylprop-2-enamide
• PubChem CID: 2123513
• Molecular Formula: C27H27N3O2
• Molecular Weight: 425.53 g/mol
• Exact Mass: 425.21
• IUPAC Name: (Z)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-cyclohexyl-N-methylprop-2-enamide
• SMILES: CN(C(=O)/C=C\c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)C1CCCCC1
• InChI: InChI=1S/C27H27N3O2/c1-29(22-11-4-2-5-12-22)26(31)17-16-21-19-30(23-13-6-3-7-14-23)28-27(21)25-18-20-10-8-9-15-24(20)32-25/h3,6-10,13-19,22H,2,4-5,11-12H2,1H3/b17-16-
• InChIKey: ATHDKIRCOCZWJP-MSUUIHNZSA-N
• XLogP: 6.09
• TPSA: 51.27 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.53
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-cyclohexyl-N-methylprop-2-enamide?

The IUPAC name of (Z)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-cyclohexyl-N-methylprop-2-enamide (CID 2123513) is (Z)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-cyclohexyl-N-methylprop-2-enamide.

What is the SMILES notation for (Z)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-cyclohexyl-N-methylprop-2-enamide?

The canonical SMILES for (Z)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-cyclohexyl-N-methylprop-2-enamide is CN(C(=O)/C=C\c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)C1CCCCC1.

What is the InChIKey of (Z)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-cyclohexyl-N-methylprop-2-enamide?

The InChIKey is ATHDKIRCOCZWJP-MSUUIHNZSA-N. The full InChI is InChI=1S/C27H27N3O2/c1-29(22-11-4-2-5-12-22)26(31)17-16-21-19-30(23-13-6-3-7-14-23)28-27(21)25-18-20-10-8-9-15-24(20)32-25/h3,6-10,13-19,22H,2,4-5,11-12H2,1H3/b17-16-.

What are the key properties of (Z)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-cyclohexyl-N-methylprop-2-enamide?

(Z)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-cyclohexyl-N-methylprop-2-enamide has a molecular weight of 425.53 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-cyclohexyl-N-methylprop-2-enamide is sourced from PubChem (CID 2123513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).