(2S)-1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl-propylamino]-2-methylbut-3-en-2-ol

C26H32ClN3O3 — CID 93220121

About (2S)-1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl-propylamino]-2-methylbut-3-en-2-ol

(2S)-1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl-propylamino]-2-methylbut-3-en-2-ol (PubChem CID 93220121) has the molecular formula C26H32ClN3O3 and a molecular weight of 470.01 g/mol. Its IUPAC name is (2S)-1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl-propylamino]-2-methylbut-3-en-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl-propylamino]-2-methylbut-3-en-2-ol
• PubChem CID: 93220121
• Molecular Formula: C26H32ClN3O3
• Molecular Weight: 470.01 g/mol
• Exact Mass: 469.21
• IUPAC Name: (2S)-1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl-propylamino]-2-methylbut-3-en-2-ol
• SMILES: C=C[C@](C)(O)CN(CCC)Cc1c(C)nn(-c2ccc(Cl)cc2)c1Oc1ccccc1OC
• InChI: InChI=1S/C26H32ClN3O3/c1-6-16-29(18-26(4,31)7-2)17-22-19(3)28-30(21-14-12-20(27)13-15-21)25(22)33-24-11-9-8-10-23(24)32-5/h7-15,31H,2,6,16-18H2,1,3-5H3/t26-/m0/s1
• InChIKey: KIUNKIUTCOOFHC-SANMLTNESA-N
• XLogP: 5.78
• 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	470.01
LogP ≤ 5	5.78
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 (2S)-1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl-propylamino]-2-methylbut-3-en-2-ol?

The IUPAC name of (2S)-1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl-propylamino]-2-methylbut-3-en-2-ol (CID 93220121) is (2S)-1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl-propylamino]-2-methylbut-3-en-2-ol.

What is the SMILES notation for (2S)-1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl-propylamino]-2-methylbut-3-en-2-ol?

The canonical SMILES for (2S)-1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl-propylamino]-2-methylbut-3-en-2-ol is C=C[C@](C)(O)CN(CCC)Cc1c(C)nn(-c2ccc(Cl)cc2)c1Oc1ccccc1OC.

What is the InChIKey of (2S)-1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl-propylamino]-2-methylbut-3-en-2-ol?

The InChIKey is KIUNKIUTCOOFHC-SANMLTNESA-N. The full InChI is InChI=1S/C26H32ClN3O3/c1-6-16-29(18-26(4,31)7-2)17-22-19(3)28-30(21-14-12-20(27)13-15-21)25(22)33-24-11-9-8-10-23(24)32-5/h7-15,31H,2,6,16-18H2,1,3-5H3/t26-/m0/s1.

What are the key properties of (2S)-1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl-propylamino]-2-methylbut-3-en-2-ol?

(2S)-1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl-propylamino]-2-methylbut-3-en-2-ol has a molecular weight of 470.01 g/mol, XLogP of 5.78, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl-propylamino]-2-methylbut-3-en-2-ol is sourced from PubChem (CID 93220121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).