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

C33H25FN4O2 — CID 18806139

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

(Z)-2-cyano-3-[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide (PubChem CID 18806139) has the molecular formula C33H25FN4O2 and a molecular weight of 528.59 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide
• PubChem CID: 18806139
• Molecular Formula: C33H25FN4O2
• Molecular Weight: 528.59 g/mol
• Exact Mass: 528.20
• IUPAC Name: (Z)-2-cyano-3-[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide
• SMILES: Cc1ccc(NC(=O)/C(C#N)=C\c2cn(-c3ccccc3)nc2-c2cccc(OCc3ccc(F)cc3)c2)cc1
• InChI: InChI=1S/C33H25FN4O2/c1-23-10-16-29(17-11-23)36-33(39)26(20-35)18-27-21-38(30-7-3-2-4-8-30)37-32(27)25-6-5-9-31(19-25)40-22-24-12-14-28(34)15-13-24/h2-19,21H,22H2,1H3,(H,36,39)/b26-18-
• InChIKey: NLIMJICKZYIDGC-ITYLOYPMSA-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 (Z)-2-cyano-3-[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide (CID 18806139) is (Z)-2-cyano-3-[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide.

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

The canonical SMILES for (Z)-2-cyano-3-[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C\c2cn(-c3ccccc3)nc2-c2cccc(OCc3ccc(F)cc3)c2)cc1.

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

The InChIKey is NLIMJICKZYIDGC-ITYLOYPMSA-N. The full InChI is InChI=1S/C33H25FN4O2/c1-23-10-16-29(17-11-23)36-33(39)26(20-35)18-27-21-38(30-7-3-2-4-8-30)37-32(27)25-6-5-9-31(19-25)40-22-24-12-14-28(34)15-13-24/h2-19,21H,22H2,1H3,(H,36,39)/b26-18-.

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

(Z)-2-cyano-3-[3-[3-[(4-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 (Z)-2-cyano-3-[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 18806139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).