1-[5-[(4-chlorophenyl)methylimino]-4,7a-dihydro-1H-indazol-2-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

C25H23ClF2N6O — CID 91186245

About 1-[5-[(4-chlorophenyl)methylimino]-4,7a-dihydro-1H-indazol-2-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

1-[5-[(4-chlorophenyl)methylimino]-4,7a-dihydro-1H-indazol-2-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 91186245) has the molecular formula C25H23ClF2N6O and a molecular weight of 496.95 g/mol. Its IUPAC name is 1-[5-[(4-chlorophenyl)methylimino]-4,7a-dihydro-1H-indazol-2-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: 1-[5-[(4-chlorophenyl)methylimino]-4,7a-dihydro-1H-indazol-2-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
• PubChem CID: 91186245
• Molecular Formula: C25H23ClF2N6O
• Molecular Weight: 496.95 g/mol
• Exact Mass: 496.16
• IUPAC Name: 1-[5-[(4-chlorophenyl)methylimino]-4,7a-dihydro-1H-indazol-2-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
• SMILES: OC(CN1C=C2C/C(=N/Cc3ccc(Cl)cc3)C=CC2N1)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C25H23ClF2N6O/c26-19-3-1-17(2-4-19)11-30-21-6-8-24-18(9-21)12-33(32-24)13-25(35,14-34-16-29-15-31-34)22-7-5-20(27)10-23(22)28/h1-8,10,12,15-16,24,32,35H,9,11,13-14H2/b30-21+
• InChIKey: JHNYKUVBYVZUJW-MWAVMZGNSA-N
• XLogP: 3.77
• TPSA: 78.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.95
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-chlorophenyl)methylimino]-4,7a-dihydro-1H-indazol-2-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?

The IUPAC name of 1-[5-[(4-chlorophenyl)methylimino]-4,7a-dihydro-1H-indazol-2-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 91186245) is 1-[5-[(4-chlorophenyl)methylimino]-4,7a-dihydro-1H-indazol-2-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.

What is the SMILES notation for 1-[5-[(4-chlorophenyl)methylimino]-4,7a-dihydro-1H-indazol-2-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?

The canonical SMILES for 1-[5-[(4-chlorophenyl)methylimino]-4,7a-dihydro-1H-indazol-2-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is OC(CN1C=C2C/C(=N/Cc3ccc(Cl)cc3)C=CC2N1)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of 1-[5-[(4-chlorophenyl)methylimino]-4,7a-dihydro-1H-indazol-2-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?

The InChIKey is JHNYKUVBYVZUJW-MWAVMZGNSA-N. The full InChI is InChI=1S/C25H23ClF2N6O/c26-19-3-1-17(2-4-19)11-30-21-6-8-24-18(9-21)12-33(32-24)13-25(35,14-34-16-29-15-31-34)22-7-5-20(27)10-23(22)28/h1-8,10,12,15-16,24,32,35H,9,11,13-14H2/b30-21+.

What are the key properties of 1-[5-[(4-chlorophenyl)methylimino]-4,7a-dihydro-1H-indazol-2-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?

1-[5-[(4-chlorophenyl)methylimino]-4,7a-dihydro-1H-indazol-2-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 496.95 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(4-chlorophenyl)methylimino]-4,7a-dihydro-1H-indazol-2-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 91186245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).