(2R)-1-butoxy-3-[furan-2-ylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]propan-2-ol

C29H35N3O4 — CID 93223026

About (2R)-1-butoxy-3-[furan-2-ylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]propan-2-ol

(2R)-1-butoxy-3-[furan-2-ylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]propan-2-ol (PubChem CID 93223026) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is (2R)-1-butoxy-3-[furan-2-ylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-butoxy-3-[furan-2-ylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]propan-2-ol
• PubChem CID: 93223026
• Molecular Formula: C29H35N3O4
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.26
• IUPAC Name: (2R)-1-butoxy-3-[furan-2-ylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]propan-2-ol
• SMILES: CCCCOC[C@H](O)CN(Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1
• InChI: InChI=1S/C29H35N3O4/c1-3-4-17-34-22-25(33)19-31(20-27-16-11-18-35-27)21-28-23(2)30-32(24-12-7-5-8-13-24)29(28)36-26-14-9-6-10-15-26/h5-16,18,25,33H,3-4,17,19-22H2,1-2H3/t25-/m1/s1
• InChIKey: JAINBRGYCWPNHQ-RUZDIDTESA-N
• XLogP: 5.75
• TPSA: 72.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-1-butoxy-3-[furan-2-ylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]propan-2-ol (CID 93223026) is (2R)-1-butoxy-3-[furan-2-ylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]propan-2-ol.

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

The canonical SMILES for (2R)-1-butoxy-3-[furan-2-ylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]propan-2-ol is CCCCOC[C@H](O)CN(Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1.

What is the InChIKey of (2R)-1-butoxy-3-[furan-2-ylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]propan-2-ol?

The InChIKey is JAINBRGYCWPNHQ-RUZDIDTESA-N. The full InChI is InChI=1S/C29H35N3O4/c1-3-4-17-34-22-25(33)19-31(20-27-16-11-18-35-27)21-28-23(2)30-32(24-12-7-5-8-13-24)29(28)36-26-14-9-6-10-15-26/h5-16,18,25,33H,3-4,17,19-22H2,1-2H3/t25-/m1/s1.

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

(2R)-1-butoxy-3-[furan-2-ylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]propan-2-ol has a molecular weight of 489.62 g/mol, XLogP of 5.75, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-butoxy-3-[furan-2-ylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]propan-2-ol is sourced from PubChem (CID 93223026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).