1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol

C29H34FN3O4 — CID 42843224

About 1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol

1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol (PubChem CID 42843224) has the molecular formula C29H34FN3O4 and a molecular weight of 507.61 g/mol. Its IUPAC name is 1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol.

Molecular Properties

• Compound Name: 1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
• PubChem CID: 42843224
• Molecular Formula: C29H34FN3O4
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.25
• IUPAC Name: 1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
• SMILES: CC(C)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)CC(O)COCc1ccco1
• InChI: InChI=1S/C29H34FN3O4/c1-21(2)16-33(17-23(34)19-35-20-24-12-9-15-36-24)18-25-28(22-10-5-4-6-11-22)31-32(3)29(25)37-27-14-8-7-13-26(27)30/h4-15,21,23,34H,16-20H2,1-3H3
• InChIKey: HPJQTSXDYVAEGC-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 72.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol (CID 42843224) is 1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol.

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

The canonical SMILES for 1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol is CC(C)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)CC(O)COCc1ccco1.

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

The InChIKey is HPJQTSXDYVAEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O4/c1-21(2)16-33(17-23(34)19-35-20-24-12-9-15-36-24)18-25-28(22-10-5-4-6-11-22)31-32(3)29(25)37-27-14-8-7-13-26(27)30/h4-15,21,23,34H,16-20H2,1-3H3.

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

1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol has a molecular weight of 507.61 g/mol, XLogP of 5.65, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol is sourced from PubChem (CID 42843224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).