1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-phenoxypropan-2-ol

C29H32FN3O3 — CID 46026518

About 1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-phenoxypropan-2-ol

1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-phenoxypropan-2-ol (PubChem CID 46026518) has the molecular formula C29H32FN3O3 and a molecular weight of 489.59 g/mol. Its IUPAC name is 1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-phenoxypropan-2-ol.

Molecular Properties

• Compound Name: 1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-phenoxypropan-2-ol
• PubChem CID: 46026518
• Molecular Formula: C29H32FN3O3
• Molecular Weight: 489.59 g/mol
• Exact Mass: 489.24
• IUPAC Name: 1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-phenoxypropan-2-ol
• SMILES: CC(C)N(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)CC(O)COc1ccccc1
• InChI: InChI=1S/C29H32FN3O3/c1-21(2)33(18-24(34)20-35-25-12-8-5-9-13-25)19-27-28(22-10-6-4-7-11-22)31-32(3)29(27)36-26-16-14-23(30)15-17-26/h4-17,21,24,34H,18-20H2,1-3H3
• InChIKey: JRYSVWARFWBEGB-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 59.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.59
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-phenoxypropan-2-ol?

The IUPAC name of 1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-phenoxypropan-2-ol (CID 46026518) is 1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-phenoxypropan-2-ol.

What is the SMILES notation for 1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-phenoxypropan-2-ol?

The canonical SMILES for 1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-phenoxypropan-2-ol is CC(C)N(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)CC(O)COc1ccccc1.

What is the InChIKey of 1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-phenoxypropan-2-ol?

The InChIKey is JRYSVWARFWBEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O3/c1-21(2)33(18-24(34)20-35-25-12-8-5-9-13-25)19-27-28(22-10-6-4-7-11-22)31-32(3)29(27)36-26-16-14-23(30)15-17-26/h4-17,21,24,34H,18-20H2,1-3H3.

What are the key properties of 1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-phenoxypropan-2-ol?

1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-phenoxypropan-2-ol has a molecular weight of 489.59 g/mol, XLogP of 5.67, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-phenoxypropan-2-ol is sourced from PubChem (CID 46026518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).