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

C28H23FN4O2 — CID 3265629

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

2-cyano-N-ethyl-3-[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enamide (PubChem CID 3265629) has the molecular formula C28H23FN4O2 and a molecular weight of 466.52 g/mol. Its IUPAC name is 2-cyano-N-ethyl-3-[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-N-ethyl-3-[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enamide
• PubChem CID: 3265629
• Molecular Formula: C28H23FN4O2
• Molecular Weight: 466.52 g/mol
• Exact Mass: 466.18
• IUPAC Name: 2-cyano-N-ethyl-3-[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enamide
• SMILES: CCNC(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1-c1ccc(OCc2ccc(F)cc2)cc1
• InChI: InChI=1S/C28H23FN4O2/c1-2-31-28(34)22(17-30)16-23-18-33(25-6-4-3-5-7-25)32-27(23)21-10-14-26(15-11-21)35-19-20-8-12-24(29)13-9-20/h3-16,18H,2,19H2,1H3,(H,31,34)
• InChIKey: ZCZMXQAXIUPONZ-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 79.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.52
LogP ≤ 5	5.30
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-N-ethyl-3-[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enamide?

The IUPAC name of 2-cyano-N-ethyl-3-[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enamide (CID 3265629) is 2-cyano-N-ethyl-3-[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enamide.

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

The canonical SMILES for 2-cyano-N-ethyl-3-[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enamide is CCNC(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1-c1ccc(OCc2ccc(F)cc2)cc1.

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

The InChIKey is ZCZMXQAXIUPONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O2/c1-2-31-28(34)22(17-30)16-23-18-33(25-6-4-3-5-7-25)32-27(23)21-10-14-26(15-11-21)35-19-20-8-12-24(29)13-9-20/h3-16,18H,2,19H2,1H3,(H,31,34).

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

2-cyano-N-ethyl-3-[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enamide has a molecular weight of 466.52 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-ethyl-3-[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 3265629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).