(2R)-1-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-2-methylbut-3-en-2-ol

C27H35N3O3 — CID 93227571

About (2R)-1-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-2-methylbut-3-en-2-ol

(2R)-1-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-2-methylbut-3-en-2-ol (PubChem CID 93227571) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is (2R)-1-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-2-methylbut-3-en-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-2-methylbut-3-en-2-ol
• PubChem CID: 93227571
• Molecular Formula: C27H35N3O3
• Molecular Weight: 449.60 g/mol
• Exact Mass: 449.27
• IUPAC Name: (2R)-1-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-2-methylbut-3-en-2-ol
• SMILES: C=C[C@@](C)(O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1)CC(C)C
• InChI: InChI=1S/C27H35N3O3/c1-7-27(5,31)19-29(17-20(2)3)18-25-21(4)28-30(22-12-9-8-10-13-22)26(25)33-24-15-11-14-23(16-24)32-6/h7-16,20,31H,1,17-19H2,2-6H3/t27-/m1/s1
• InChIKey: JNFYSPMKDPEOPA-HHHXNRCGSA-N
• XLogP: 5.38
• TPSA: 59.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.60
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-2-methylbut-3-en-2-ol?

The IUPAC name of (2R)-1-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-2-methylbut-3-en-2-ol (CID 93227571) is (2R)-1-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-2-methylbut-3-en-2-ol.

What is the SMILES notation for (2R)-1-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-2-methylbut-3-en-2-ol?

The canonical SMILES for (2R)-1-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-2-methylbut-3-en-2-ol is C=C[C@@](C)(O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1)CC(C)C.

What is the InChIKey of (2R)-1-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-2-methylbut-3-en-2-ol?

The InChIKey is JNFYSPMKDPEOPA-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-7-27(5,31)19-29(17-20(2)3)18-25-21(4)28-30(22-12-9-8-10-13-22)26(25)33-24-15-11-14-23(16-24)32-6/h7-16,20,31H,1,17-19H2,2-6H3/t27-/m1/s1.

What are the key properties of (2R)-1-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-2-methylbut-3-en-2-ol?

(2R)-1-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-2-methylbut-3-en-2-ol has a molecular weight of 449.60 g/mol, XLogP of 5.38, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-2-methylbut-3-en-2-ol is sourced from PubChem (CID 93227571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).