1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]hexan-2-ol

C28H32FN3O3 — CID 42843925

About 1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]hexan-2-ol

1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]hexan-2-ol (PubChem CID 42843925) has the molecular formula C28H32FN3O3 and a molecular weight of 477.58 g/mol. Its IUPAC name is 1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]hexan-2-ol.

Molecular Properties

• Compound Name: 1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]hexan-2-ol
• PubChem CID: 42843925
• Molecular Formula: C28H32FN3O3
• Molecular Weight: 477.58 g/mol
• Exact Mass: 477.24
• IUPAC Name: 1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]hexan-2-ol
• SMILES: CCCCC(O)CN(Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F
• InChI: InChI=1S/C28H32FN3O3/c1-3-4-13-22(33)18-32(19-23-14-10-17-34-23)20-24-27(21-11-6-5-7-12-21)30-31(2)28(24)35-26-16-9-8-15-25(26)29/h5-12,14-17,22,33H,3-4,13,18-20H2,1-2H3
• InChIKey: KLRPRSBVNPZPAY-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 63.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.58
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]hexan-2-ol?

The IUPAC name of 1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]hexan-2-ol (CID 42843925) is 1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]hexan-2-ol.

What is the SMILES notation for 1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]hexan-2-ol?

The canonical SMILES for 1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]hexan-2-ol is CCCCC(O)CN(Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F.

What is the InChIKey of 1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]hexan-2-ol?

The InChIKey is KLRPRSBVNPZPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O3/c1-3-4-13-22(33)18-32(19-23-14-10-17-34-23)20-24-27(21-11-6-5-7-12-21)30-31(2)28(24)35-26-16-9-8-15-25(26)29/h5-12,14-17,22,33H,3-4,13,18-20H2,1-2H3.

What are the key properties of 1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]hexan-2-ol?

1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]hexan-2-ol has a molecular weight of 477.58 g/mol, XLogP of 6.16, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]hexan-2-ol is sourced from PubChem (CID 42843925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).