1-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol

C27H35N3O3 — CID 46026155

About 1-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol

1-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol (PubChem CID 46026155) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 1-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol.

Molecular Properties

• Compound Name: 1-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol
• PubChem CID: 46026155
• Molecular Formula: C27H35N3O3
• Molecular Weight: 449.60 g/mol
• Exact Mass: 449.27
• IUPAC Name: 1-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol
• SMILES: C=CCCC(O)CN(CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1
• InChI: InChI=1S/C27H35N3O3/c1-5-7-14-22(31)19-30(17-6-2)20-25-26(21-12-9-8-10-13-21)28-29(3)27(25)33-24-16-11-15-23(18-24)32-4/h5,8-13,15-16,18,22,31H,1,6-7,14,17,19-20H2,2-4H3
• InChIKey: HMZISNBDPKLXJD-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 59.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.60
LogP ≤ 5	5.43
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 1-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol?

The IUPAC name of 1-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol (CID 46026155) is 1-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol.

What is the SMILES notation for 1-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol?

The canonical SMILES for 1-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol is C=CCCC(O)CN(CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1.

What is the InChIKey of 1-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol?

The InChIKey is HMZISNBDPKLXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-5-7-14-22(31)19-30(17-6-2)20-25-26(21-12-9-8-10-13-21)28-29(3)27(25)33-24-16-11-15-23(18-24)32-4/h5,8-13,15-16,18,22,31H,1,6-7,14,17,19-20H2,2-4H3.

What are the key properties of 1-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol?

1-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol has a molecular weight of 449.60 g/mol, XLogP of 5.43, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol is sourced from PubChem (CID 46026155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).