(2S)-1-[furan-2-ylmethyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol

C29H33N3O4 — CID 93218257

About (2S)-1-[furan-2-ylmethyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol

(2S)-1-[furan-2-ylmethyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol (PubChem CID 93218257) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is (2S)-1-[furan-2-ylmethyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[furan-2-ylmethyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol
• PubChem CID: 93218257
• Molecular Formula: C29H33N3O4
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.25
• IUPAC Name: (2S)-1-[furan-2-ylmethyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol
• SMILES: C=CCC[C@H](O)CN(Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC
• InChI: InChI=1S/C29H33N3O4/c1-4-5-14-24(33)19-31(20-25-15-11-18-35-25)21-26-22(2)30-32(23-12-7-6-8-13-23)29(26)36-28-17-10-9-16-27(28)34-3/h4,6-13,15-18,24,33H,1,5,14,19-21H2,2-3H3/t24-/m0/s1
• InChIKey: CWUCSYXPWIZWEE-DEOSSOPVSA-N
• XLogP: 5.90
• TPSA: 72.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[furan-2-ylmethyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol?

The IUPAC name of (2S)-1-[furan-2-ylmethyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol (CID 93218257) is (2S)-1-[furan-2-ylmethyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol.

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

The canonical SMILES for (2S)-1-[furan-2-ylmethyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol is C=CCC[C@H](O)CN(Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC.

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

The InChIKey is CWUCSYXPWIZWEE-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-4-5-14-24(33)19-31(20-25-15-11-18-35-25)21-26-22(2)30-32(23-12-7-6-8-13-23)29(26)36-28-17-10-9-16-27(28)34-3/h4,6-13,15-18,24,33H,1,5,14,19-21H2,2-3H3/t24-/m0/s1.

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

(2S)-1-[furan-2-ylmethyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol has a molecular weight of 487.60 g/mol, XLogP of 5.90, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[furan-2-ylmethyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol is sourced from PubChem (CID 93218257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).