2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide

C33H25FN4O2 — CID 3269718

About 2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide

2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide (PubChem CID 3269718) has the molecular formula C33H25FN4O2 and a molecular weight of 528.59 g/mol. Its IUPAC name is 2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide
• PubChem CID: 3269718
• Molecular Formula: C33H25FN4O2
• Molecular Weight: 528.59 g/mol
• Exact Mass: 528.20
• IUPAC Name: 2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide
• SMILES: Cc1ccc(NC(=O)C(C#N)=Cc2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)cc1
• InChI: InChI=1S/C33H25FN4O2/c1-23-11-15-28(16-12-23)36-33(39)26(20-35)19-27-21-38(29-8-3-2-4-9-29)37-32(27)24-13-17-30(18-14-24)40-22-25-7-5-6-10-31(25)34/h2-19,21H,22H2,1H3,(H,36,39)
• InChIKey: JKBKWBINQHSDFN-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 79.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.59
LogP ≤ 5	7.11
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 2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide?

The IUPAC name of 2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide (CID 3269718) is 2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide.

What is the SMILES notation for 2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide?

The canonical SMILES for 2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide is Cc1ccc(NC(=O)C(C#N)=Cc2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)cc1.

What is the InChIKey of 2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide?

The InChIKey is JKBKWBINQHSDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25FN4O2/c1-23-11-15-28(16-12-23)36-33(39)26(20-35)19-27-21-38(29-8-3-2-4-9-29)37-32(27)24-13-17-30(18-14-24)40-22-25-7-5-6-10-31(25)34/h2-19,21H,22H2,1H3,(H,36,39).

What are the key properties of 2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide?

2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide has a molecular weight of 528.59 g/mol, XLogP of 7.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 3269718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).