(2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol

C28H39N3O4 — CID 93217696

About (2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol

(2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (PubChem CID 93217696) has the molecular formula C28H39N3O4 and a molecular weight of 481.64 g/mol. Its IUPAC name is (2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
• PubChem CID: 93217696
• Molecular Formula: C28H39N3O4
• Molecular Weight: 481.64 g/mol
• Exact Mass: 481.29
• IUPAC Name: (2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
• SMILES: CCc1nn(-c2ccccc2)c(Oc2ccccc2)c1CN(CCOC)C[C@@H](O)COC(C)(C)C
• InChI: InChI=1S/C28H39N3O4/c1-6-26-25(20-30(17-18-33-5)19-23(32)21-34-28(2,3)4)27(35-24-15-11-8-12-16-24)31(29-26)22-13-9-7-10-14-22/h7-16,23,32H,6,17-21H2,1-5H3/t23-/m1/s1
• InChIKey: CKKYRTJLFGIZST-HSZRJFAPSA-N
• XLogP: 4.85
• TPSA: 68.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.64
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?

The IUPAC name of (2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (CID 93217696) is (2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.

What is the SMILES notation for (2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?

The canonical SMILES for (2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is CCc1nn(-c2ccccc2)c(Oc2ccccc2)c1CN(CCOC)C[C@@H](O)COC(C)(C)C.

What is the InChIKey of (2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?

The InChIKey is CKKYRTJLFGIZST-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H39N3O4/c1-6-26-25(20-30(17-18-33-5)19-23(32)21-34-28(2,3)4)27(35-24-15-11-8-12-16-24)31(29-26)22-13-9-7-10-14-22/h7-16,23,32H,6,17-21H2,1-5H3/t23-/m1/s1.

What are the key properties of (2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?

(2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol has a molecular weight of 481.64 g/mol, XLogP of 4.85, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is sourced from PubChem (CID 93217696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).