(2S)-1-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol

C25H33N3O2 — CID 93219333

About (2S)-1-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol

(2S)-1-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol (PubChem CID 93219333) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is (2S)-1-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol
• PubChem CID: 93219333
• Molecular Formula: C25H33N3O2
• Molecular Weight: 407.56 g/mol
• Exact Mass: 407.26
• IUPAC Name: (2S)-1-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol
• SMILES: CC[C@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1)C(C)C
• InChI: InChI=1S/C25H33N3O2/c1-6-21(29)16-28(18(2)3)17-23-24(20-12-8-7-9-13-20)26-27(5)25(23)30-22-14-10-11-19(4)15-22/h7-15,18,21,29H,6,16-17H2,1-5H3/t21-/m0/s1
• InChIKey: PEEPSRFFWLZPST-NRFANRHFSA-N
• XLogP: 5.17
• TPSA: 50.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.56
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol?

The IUPAC name of (2S)-1-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol (CID 93219333) is (2S)-1-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol.

What is the SMILES notation for (2S)-1-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol?

The canonical SMILES for (2S)-1-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol is CC[C@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1)C(C)C.

What is the InChIKey of (2S)-1-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol?

The InChIKey is PEEPSRFFWLZPST-NRFANRHFSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-6-21(29)16-28(18(2)3)17-23-24(20-12-8-7-9-13-20)26-27(5)25(23)30-22-14-10-11-19(4)15-22/h7-15,18,21,29H,6,16-17H2,1-5H3/t21-/m0/s1.

What are the key properties of (2S)-1-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol?

(2S)-1-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol has a molecular weight of 407.56 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol is sourced from PubChem (CID 93219333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).