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

C28H36FN3O3 — CID 93227548

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

(2R)-1-[cyclopropylmethyl-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (PubChem CID 93227548) has the molecular formula C28H36FN3O3 and a molecular weight of 481.61 g/mol. Its IUPAC name is (2R)-1-[cyclopropylmethyl-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[cyclopropylmethyl-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
• PubChem CID: 93227548
• Molecular Formula: C28H36FN3O3
• Molecular Weight: 481.61 g/mol
• Exact Mass: 481.27
• IUPAC Name: (2R)-1-[cyclopropylmethyl-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
• SMILES: Cc1nn(-c2ccccc2)c(Oc2ccc(F)cc2)c1CN(CC1CC1)C[C@@H](O)COC(C)(C)C
• InChI: InChI=1S/C28H36FN3O3/c1-20-26(18-31(16-21-10-11-21)17-24(33)19-34-28(2,3)4)27(35-25-14-12-22(29)13-15-25)32(30-20)23-8-6-5-7-9-23/h5-9,12-15,21,24,33H,10-11,16-19H2,1-4H3/t24-/m1/s1
• InChIKey: LKFKBIOFDUBFKV-XMMPIXPASA-N
• XLogP: 5.50
• 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	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-1-[cyclopropylmethyl-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (CID 93227548) is (2R)-1-[cyclopropylmethyl-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.

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

The canonical SMILES for (2R)-1-[cyclopropylmethyl-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is Cc1nn(-c2ccccc2)c(Oc2ccc(F)cc2)c1CN(CC1CC1)C[C@@H](O)COC(C)(C)C.

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

The InChIKey is LKFKBIOFDUBFKV-XMMPIXPASA-N. The full InChI is InChI=1S/C28H36FN3O3/c1-20-26(18-31(16-21-10-11-21)17-24(33)19-34-28(2,3)4)27(35-25-14-12-22(29)13-15-25)32(30-20)23-8-6-5-7-9-23/h5-9,12-15,21,24,33H,10-11,16-19H2,1-4H3/t24-/m1/s1.

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

(2R)-1-[cyclopropylmethyl-[[5-(4-fluorophenoxy)-3-methyl-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 5.50, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[cyclopropylmethyl-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is sourced from PubChem (CID 93227548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).