(E)-3-[1-(4-fluoro-2-iodophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]prop-2-enal

C24H21F2IN2O — CID 163796733

About (E)-3-[1-(4-fluoro-2-iodophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]prop-2-enal

(E)-3-[1-(4-fluoro-2-iodophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]prop-2-enal (PubChem CID 163796733) has the molecular formula C24H21F2IN2O and a molecular weight of 518.35 g/mol. Its IUPAC name is (E)-3-[1-(4-fluoro-2-iodophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]prop-2-enal.

Molecular Properties

• Compound Name: (E)-3-[1-(4-fluoro-2-iodophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]prop-2-enal
• PubChem CID: 163796733
• Molecular Formula: C24H21F2IN2O
• Molecular Weight: 518.35 g/mol
• Exact Mass: 518.07
• IUPAC Name: (E)-3-[1-(4-fluoro-2-iodophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]prop-2-enal
• SMILES: O=C/C=C/c1nn(-c2ccc(F)cc2I)c2c1CCCCC2Cc1cccc(F)c1
• InChI: InChI=1S/C24H21F2IN2O/c25-18-7-3-5-16(14-18)13-17-6-1-2-8-20-22(9-4-12-30)28-29(24(17)20)23-11-10-19(26)15-21(23)27/h3-5,7,9-12,14-15,17H,1-2,6,8,13H2/b9-4+
• InChIKey: NBLJZBCSQUETQQ-RUDMXATFSA-N
• XLogP: 6.02
• TPSA: 34.89 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.35
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(4-fluoro-2-iodophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]prop-2-enal?

The IUPAC name of (E)-3-[1-(4-fluoro-2-iodophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]prop-2-enal (CID 163796733) is (E)-3-[1-(4-fluoro-2-iodophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]prop-2-enal.

What is the SMILES notation for (E)-3-[1-(4-fluoro-2-iodophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]prop-2-enal?

The canonical SMILES for (E)-3-[1-(4-fluoro-2-iodophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]prop-2-enal is O=C/C=C/c1nn(-c2ccc(F)cc2I)c2c1CCCCC2Cc1cccc(F)c1.

What is the InChIKey of (E)-3-[1-(4-fluoro-2-iodophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]prop-2-enal?

The InChIKey is NBLJZBCSQUETQQ-RUDMXATFSA-N. The full InChI is InChI=1S/C24H21F2IN2O/c25-18-7-3-5-16(14-18)13-17-6-1-2-8-20-22(9-4-12-30)28-29(24(17)20)23-11-10-19(26)15-21(23)27/h3-5,7,9-12,14-15,17H,1-2,6,8,13H2/b9-4+.

What are the key properties of (E)-3-[1-(4-fluoro-2-iodophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]prop-2-enal?

(E)-3-[1-(4-fluoro-2-iodophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]prop-2-enal has a molecular weight of 518.35 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-(4-fluoro-2-iodophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]prop-2-enal is sourced from PubChem (CID 163796733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).