(2R)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]hexan-2-ol

C28H39N3O3 — CID 93222829

About (2R)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]hexan-2-ol

(2R)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]hexan-2-ol (PubChem CID 93222829) has the molecular formula C28H39N3O3 and a molecular weight of 465.64 g/mol. Its IUPAC name is (2R)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]hexan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]hexan-2-ol
• PubChem CID: 93222829
• Molecular Formula: C28H39N3O3
• Molecular Weight: 465.64 g/mol
• Exact Mass: 465.30
• IUPAC Name: (2R)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]hexan-2-ol
• SMILES: CCCC[C@@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)[C@@H](C)CC
• InChI: InChI=1S/C28H39N3O3/c1-6-8-16-23(32)19-31(21(3)7-2)20-24-27(22-14-10-9-11-15-22)29-30(4)28(24)34-26-18-13-12-17-25(26)33-5/h9-15,17-18,21,23,32H,6-8,16,19-20H2,1-5H3/t21-,23+/m0/s1
• InChIKey: IWODRLCSHBUFCO-JTHBVZDNSA-N
• XLogP: 6.04
• TPSA: 59.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.64
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]hexan-2-ol?

The IUPAC name of (2R)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]hexan-2-ol (CID 93222829) is (2R)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]hexan-2-ol.

What is the SMILES notation for (2R)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]hexan-2-ol?

The canonical SMILES for (2R)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]hexan-2-ol is CCCC[C@@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)[C@@H](C)CC.

What is the InChIKey of (2R)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]hexan-2-ol?

The InChIKey is IWODRLCSHBUFCO-JTHBVZDNSA-N. The full InChI is InChI=1S/C28H39N3O3/c1-6-8-16-23(32)19-31(21(3)7-2)20-24-27(22-14-10-9-11-15-22)29-30(4)28(24)34-26-18-13-12-17-25(26)33-5/h9-15,17-18,21,23,32H,6-8,16,19-20H2,1-5H3/t21-,23+/m0/s1.

What are the key properties of (2R)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]hexan-2-ol?

(2R)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]hexan-2-ol has a molecular weight of 465.64 g/mol, XLogP of 6.04, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]hexan-2-ol is sourced from PubChem (CID 93222829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).