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

C28H22FN3O3 — CID 18806133

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

ethyl (Z)-2-cyano-3-[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enoate (PubChem CID 18806133) has the molecular formula C28H22FN3O3 and a molecular weight of 467.50 g/mol. Its IUPAC name is ethyl (Z)-2-cyano-3-[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (Z)-2-cyano-3-[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enoate
• PubChem CID: 18806133
• Molecular Formula: C28H22FN3O3
• Molecular Weight: 467.50 g/mol
• Exact Mass: 467.16
• IUPAC Name: ethyl (Z)-2-cyano-3-[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enoate
• SMILES: CCOC(=O)/C(C#N)=C\c1cn(-c2ccccc2)nc1-c1cccc(OCc2ccc(F)cc2)c1
• InChI: InChI=1S/C28H22FN3O3/c1-2-34-28(33)22(17-30)15-23-18-32(25-8-4-3-5-9-25)31-27(23)21-7-6-10-26(16-21)35-19-20-11-13-24(29)14-12-20/h3-16,18H,2,19H2,1H3/b22-15-
• InChIKey: TZYCIVJGIPCOOL-JCMHNJIXSA-N
• XLogP: 5.73
• TPSA: 77.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.50
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 ethyl (Z)-2-cyano-3-[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enoate?

The IUPAC name of ethyl (Z)-2-cyano-3-[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enoate (CID 18806133) is ethyl (Z)-2-cyano-3-[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enoate.

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

The canonical SMILES for ethyl (Z)-2-cyano-3-[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enoate is CCOC(=O)/C(C#N)=C\c1cn(-c2ccccc2)nc1-c1cccc(OCc2ccc(F)cc2)c1.

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

The InChIKey is TZYCIVJGIPCOOL-JCMHNJIXSA-N. The full InChI is InChI=1S/C28H22FN3O3/c1-2-34-28(33)22(17-30)15-23-18-32(25-8-4-3-5-9-25)31-27(23)21-7-6-10-26(16-21)35-19-20-11-13-24(29)14-12-20/h3-16,18H,2,19H2,1H3/b22-15-.

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

ethyl (Z)-2-cyano-3-[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enoate has a molecular weight of 467.50 g/mol, XLogP of 5.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (Z)-2-cyano-3-[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 18806133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).