(E)-N-benzyl-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enamide

C33H25ClN4O2 — CID 6011759

About (E)-N-benzyl-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enamide

(E)-N-benzyl-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enamide (PubChem CID 6011759) has the molecular formula C33H25ClN4O2 and a molecular weight of 545.04 g/mol. Its IUPAC name is (E)-N-benzyl-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-benzyl-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enamide
• PubChem CID: 6011759
• Molecular Formula: C33H25ClN4O2
• Molecular Weight: 545.04 g/mol
• Exact Mass: 544.17
• IUPAC Name: (E)-N-benzyl-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enamide
• SMILES: N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2Cl)cc1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C33H25ClN4O2/c34-31-14-8-7-11-26(31)23-40-30-17-15-25(16-18-30)32-28(22-38(37-32)29-12-5-2-6-13-29)19-27(20-35)33(39)36-21-24-9-3-1-4-10-24/h1-19,22H,21,23H2,(H,36,39)/b27-19+
• InChIKey: ZEVYXOGYDKZVGJ-ZXVVBBHZSA-N
• XLogP: 7.00
• TPSA: 79.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.04
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enamide?

The IUPAC name of (E)-N-benzyl-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enamide (CID 6011759) is (E)-N-benzyl-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enamide.

What is the SMILES notation for (E)-N-benzyl-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enamide?

The canonical SMILES for (E)-N-benzyl-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enamide is N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2Cl)cc1)C(=O)NCc1ccccc1.

What is the InChIKey of (E)-N-benzyl-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enamide?

The InChIKey is ZEVYXOGYDKZVGJ-ZXVVBBHZSA-N. The full InChI is InChI=1S/C33H25ClN4O2/c34-31-14-8-7-11-26(31)23-40-30-17-15-25(16-18-30)32-28(22-38(37-32)29-12-5-2-6-13-29)19-27(20-35)33(39)36-21-24-9-3-1-4-10-24/h1-19,22H,21,23H2,(H,36,39)/b27-19+.

What are the key properties of (E)-N-benzyl-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enamide?

(E)-N-benzyl-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enamide has a molecular weight of 545.04 g/mol, XLogP of 7.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-benzyl-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 6011759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).