(2S)-1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propylamino]propan-2-ol

C26H35N3O3 — CID 93230853

About (2S)-1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propylamino]propan-2-ol

(2S)-1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propylamino]propan-2-ol (PubChem CID 93230853) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is (2S)-1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propylamino]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propylamino]propan-2-ol
• PubChem CID: 93230853
• Molecular Formula: C26H35N3O3
• Molecular Weight: 437.58 g/mol
• Exact Mass: 437.27
• IUPAC Name: (2S)-1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propylamino]propan-2-ol
• SMILES: CCCN(Cc1c(C(C)C)nn(-c2ccc(OC)cc2)c1Oc1ccccc1)C[C@H](C)O
• InChI: InChI=1S/C26H35N3O3/c1-6-16-28(17-20(4)30)18-24-25(19(2)3)27-29(21-12-14-22(31-5)15-13-21)26(24)32-23-10-8-7-9-11-23/h7-15,19-20,30H,6,16-18H2,1-5H3/t20-/m0/s1
• InChIKey: WQEGMGAKCLAMKY-FQEVSTJZSA-N
• XLogP: 5.39
• TPSA: 59.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.58
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propylamino]propan-2-ol?

The IUPAC name of (2S)-1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propylamino]propan-2-ol (CID 93230853) is (2S)-1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propylamino]propan-2-ol.

What is the SMILES notation for (2S)-1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propylamino]propan-2-ol?

The canonical SMILES for (2S)-1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propylamino]propan-2-ol is CCCN(Cc1c(C(C)C)nn(-c2ccc(OC)cc2)c1Oc1ccccc1)C[C@H](C)O.

What is the InChIKey of (2S)-1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propylamino]propan-2-ol?

The InChIKey is WQEGMGAKCLAMKY-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-6-16-28(17-20(4)30)18-24-25(19(2)3)27-29(21-12-14-22(31-5)15-13-21)26(24)32-23-10-8-7-9-11-23/h7-15,19-20,30H,6,16-18H2,1-5H3/t20-/m0/s1.

What are the key properties of (2S)-1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propylamino]propan-2-ol?

(2S)-1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propylamino]propan-2-ol has a molecular weight of 437.58 g/mol, XLogP of 5.39, 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-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propylamino]propan-2-ol is sourced from PubChem (CID 93230853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).