(2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-3-prop-2-enoxypropan-2-ol

C27H35N3O3 — CID 93224366

About (2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-3-prop-2-enoxypropan-2-ol

(2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-3-prop-2-enoxypropan-2-ol (PubChem CID 93224366) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is (2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-3-prop-2-enoxypropan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-3-prop-2-enoxypropan-2-ol
• PubChem CID: 93224366
• Molecular Formula: C27H35N3O3
• Molecular Weight: 449.60 g/mol
• Exact Mass: 449.27
• IUPAC Name: (2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-3-prop-2-enoxypropan-2-ol
• SMILES: C=CCOC[C@H](O)CN(CCC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1
• InChI: InChI=1S/C27H35N3O3/c1-4-17-29(19-23(31)21-32-18-5-2)20-25-26(6-3)28-30(22-13-9-7-10-14-22)27(25)33-24-15-11-8-12-16-24/h5,7-16,23,31H,2,4,6,17-21H2,1,3H3/t23-/m1/s1
• InChIKey: SOPNAQBCLWQXKK-HSZRJFAPSA-N
• XLogP: 5.00
• TPSA: 59.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.60
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-3-prop-2-enoxypropan-2-ol?

The IUPAC name of (2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-3-prop-2-enoxypropan-2-ol (CID 93224366) is (2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-3-prop-2-enoxypropan-2-ol.

What is the SMILES notation for (2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-3-prop-2-enoxypropan-2-ol?

The canonical SMILES for (2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-3-prop-2-enoxypropan-2-ol is C=CCOC[C@H](O)CN(CCC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1.

What is the InChIKey of (2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-3-prop-2-enoxypropan-2-ol?

The InChIKey is SOPNAQBCLWQXKK-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-4-17-29(19-23(31)21-32-18-5-2)20-25-26(6-3)28-30(22-13-9-7-10-14-22)27(25)33-24-15-11-8-12-16-24/h5,7-16,23,31H,2,4,6,17-21H2,1,3H3/t23-/m1/s1.

What are the key properties of (2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-3-prop-2-enoxypropan-2-ol?

(2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-3-prop-2-enoxypropan-2-ol has a molecular weight of 449.60 g/mol, XLogP of 5.00, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 93224366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).