1-fluoro-3-isothiocyanatobenzene;N-(3-fluorophenyl)-6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine

C25H20F2N4O2S — CID 159869809

About 1-fluoro-3-isothiocyanatobenzene;N-(3-fluorophenyl)-6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine

1-fluoro-3-isothiocyanatobenzene;N-(3-fluorophenyl)-6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine (PubChem CID 159869809) has the molecular formula C25H20F2N4O2S and a molecular weight of 478.52 g/mol. Its IUPAC name is 1-fluoro-3-isothiocyanatobenzene;N-(3-fluorophenyl)-6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine.

Molecular Properties

• Compound Name: 1-fluoro-3-isothiocyanatobenzene;N-(3-fluorophenyl)-6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine
• PubChem CID: 159869809
• Molecular Formula: C25H20F2N4O2S
• Molecular Weight: 478.52 g/mol
• Exact Mass: 478.13
• IUPAC Name: 1-fluoro-3-isothiocyanatobenzene;N-(3-fluorophenyl)-6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine
• SMILES: COc1cc2c(cc1OC)-c1[nH]nc(Nc3cccc(F)c3)c1C2.Fc1cccc(N=C=S)c1
• InChI: InChI=1S/C18H16FN3O2.C7H4FNS/c1-23-15-7-10-6-14-17(13(10)9-16(15)24-2)21-22-18(14)20-12-5-3-4-11(19)8-12;8-6-2-1-3-7(4-6)9-5-10/h3-5,7-9H,6H2,1-2H3,(H2,20,21,22);1-4H
• InChIKey: NSEUWJMNCNVEFM-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 71.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.52
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-isothiocyanatobenzene;N-(3-fluorophenyl)-6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine?

The IUPAC name of 1-fluoro-3-isothiocyanatobenzene;N-(3-fluorophenyl)-6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine (CID 159869809) is 1-fluoro-3-isothiocyanatobenzene;N-(3-fluorophenyl)-6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine.

What is the SMILES notation for 1-fluoro-3-isothiocyanatobenzene;N-(3-fluorophenyl)-6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine?

The canonical SMILES for 1-fluoro-3-isothiocyanatobenzene;N-(3-fluorophenyl)-6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine is COc1cc2c(cc1OC)-c1[nH]nc(Nc3cccc(F)c3)c1C2.Fc1cccc(N=C=S)c1.

What is the InChIKey of 1-fluoro-3-isothiocyanatobenzene;N-(3-fluorophenyl)-6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine?

The InChIKey is NSEUWJMNCNVEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O2.C7H4FNS/c1-23-15-7-10-6-14-17(13(10)9-16(15)24-2)21-22-18(14)20-12-5-3-4-11(19)8-12;8-6-2-1-3-7(4-6)9-5-10/h3-5,7-9H,6H2,1-2H3,(H2,20,21,22);1-4H.

What are the key properties of 1-fluoro-3-isothiocyanatobenzene;N-(3-fluorophenyl)-6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine?

1-fluoro-3-isothiocyanatobenzene;N-(3-fluorophenyl)-6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine has a molecular weight of 478.52 g/mol, XLogP of 6.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-fluoro-3-isothiocyanatobenzene;N-(3-fluorophenyl)-6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine is sourced from PubChem (CID 159869809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).