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

C28H36FN3O3 — CID 93217811

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

(2R)-1-[cyclopropyl-[[3-ethyl-5-(3-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (PubChem CID 93217811) has the molecular formula C28H36FN3O3 and a molecular weight of 481.61 g/mol. Its IUPAC name is (2R)-1-[cyclopropyl-[[3-ethyl-5-(3-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[cyclopropyl-[[3-ethyl-5-(3-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
• PubChem CID: 93217811
• Molecular Formula: C28H36FN3O3
• Molecular Weight: 481.61 g/mol
• Exact Mass: 481.27
• IUPAC Name: (2R)-1-[cyclopropyl-[[3-ethyl-5-(3-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
• SMILES: CCc1nn(-c2ccccc2)c(Oc2cccc(F)c2)c1CN(C[C@@H](O)COC(C)(C)C)C1CC1
• InChI: InChI=1S/C28H36FN3O3/c1-5-26-25(18-31(21-14-15-21)17-23(33)19-34-28(2,3)4)27(35-24-13-9-10-20(29)16-24)32(30-26)22-11-7-6-8-12-22/h6-13,16,21,23,33H,5,14-15,17-19H2,1-4H3/t23-/m1/s1
• InChIKey: ALKNCKYTSANMGA-HSZRJFAPSA-N
• XLogP: 5.51
• TPSA: 59.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.61
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-1-[cyclopropyl-[[3-ethyl-5-(3-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (CID 93217811) is (2R)-1-[cyclopropyl-[[3-ethyl-5-(3-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.

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

The canonical SMILES for (2R)-1-[cyclopropyl-[[3-ethyl-5-(3-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is CCc1nn(-c2ccccc2)c(Oc2cccc(F)c2)c1CN(C[C@@H](O)COC(C)(C)C)C1CC1.

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

The InChIKey is ALKNCKYTSANMGA-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H36FN3O3/c1-5-26-25(18-31(21-14-15-21)17-23(33)19-34-28(2,3)4)27(35-24-13-9-10-20(29)16-24)32(30-26)22-11-7-6-8-12-22/h6-13,16,21,23,33H,5,14-15,17-19H2,1-4H3/t23-/m1/s1.

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

(2R)-1-[cyclopropyl-[[3-ethyl-5-(3-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol has a molecular weight of 481.61 g/mol, XLogP of 5.51, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[cyclopropyl-[[3-ethyl-5-(3-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is sourced from PubChem (CID 93217811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).