2-(benzenesulfonyl)-3-[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile

C31H22FN3O3S — CID 4700105

About 2-(benzenesulfonyl)-3-[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile

2-(benzenesulfonyl)-3-[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile (PubChem CID 4700105) has the molecular formula C31H22FN3O3S and a molecular weight of 535.60 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-(benzenesulfonyl)-3-[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile
• PubChem CID: 4700105
• Molecular Formula: C31H22FN3O3S
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.14
• IUPAC Name: 2-(benzenesulfonyl)-3-[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile
• SMILES: N#CC(=Cc1cn(-c2ccccc2)nc1-c1cccc(OCc2ccccc2F)c1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C31H22FN3O3S/c32-30-17-8-7-10-24(30)22-38-27-14-9-11-23(18-27)31-25(21-35(34-31)26-12-3-1-4-13-26)19-29(20-33)39(36,37)28-15-5-2-6-16-28/h1-19,21H,22H2
• InChIKey: FDOWGIKVFUCNNZ-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 84.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-3-[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile?

The IUPAC name of 2-(benzenesulfonyl)-3-[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile (CID 4700105) is 2-(benzenesulfonyl)-3-[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile.

What is the SMILES notation for 2-(benzenesulfonyl)-3-[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile?

The canonical SMILES for 2-(benzenesulfonyl)-3-[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile is N#CC(=Cc1cn(-c2ccccc2)nc1-c1cccc(OCc2ccccc2F)c1)S(=O)(=O)c1ccccc1.

What is the InChIKey of 2-(benzenesulfonyl)-3-[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile?

The InChIKey is FDOWGIKVFUCNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22FN3O3S/c32-30-17-8-7-10-24(30)22-38-27-14-9-11-23(18-27)31-25(21-35(34-31)26-12-3-1-4-13-26)19-29(20-33)39(36,37)28-15-5-2-6-16-28/h1-19,21H,22H2.

What are the key properties of 2-(benzenesulfonyl)-3-[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile?

2-(benzenesulfonyl)-3-[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile has a molecular weight of 535.60 g/mol, XLogP of 6.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzenesulfonyl)-3-[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile is sourced from PubChem (CID 4700105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).