(2R)-1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol

C29H37N3O4 — CID 93230835

About (2R)-1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol

(2R)-1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol (PubChem CID 93230835) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is (2R)-1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol
• PubChem CID: 93230835
• Molecular Formula: C29H37N3O4
• Molecular Weight: 491.63 g/mol
• Exact Mass: 491.28
• IUPAC Name: (2R)-1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol
• SMILES: C#CCOC[C@H](O)CN(Cc1c(C(C)C)nn(-c2ccc(OC)cc2)c1Oc1ccccc1)C(C)C
• InChI: InChI=1S/C29H37N3O4/c1-7-17-35-20-24(33)18-31(22(4)5)19-27-28(21(2)3)30-32(23-13-15-25(34-6)16-14-23)29(27)36-26-11-9-8-10-12-26/h1,8-16,21-22,24,33H,17-20H2,2-6H3/t24-/m1/s1
• InChIKey: SDCWJWQGJYOTDK-XMMPIXPASA-N
• XLogP: 5.02
• TPSA: 68.98 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	491.63
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol (CID 93230835) is (2R)-1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol.

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

The canonical SMILES for (2R)-1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol is C#CCOC[C@H](O)CN(Cc1c(C(C)C)nn(-c2ccc(OC)cc2)c1Oc1ccccc1)C(C)C.

What is the InChIKey of (2R)-1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol?

The InChIKey is SDCWJWQGJYOTDK-XMMPIXPASA-N. The full InChI is InChI=1S/C29H37N3O4/c1-7-17-35-20-24(33)18-31(22(4)5)19-27-28(21(2)3)30-32(23-13-15-25(34-6)16-14-23)29(27)36-26-11-9-8-10-12-26/h1,8-16,21-22,24,33H,17-20H2,2-6H3/t24-/m1/s1.

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

(2R)-1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol has a molecular weight of 491.63 g/mol, XLogP of 5.02, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 93230835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).