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

C28H39N3O3 — CID 93230584

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

(2S)-1-[[(2S)-butan-2-yl]-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol (PubChem CID 93230584) has the molecular formula C28H39N3O3 and a molecular weight of 465.64 g/mol. Its IUPAC name is (2S)-1-[[(2S)-butan-2-yl]-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[[(2S)-butan-2-yl]-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
• PubChem CID: 93230584
• Molecular Formula: C28H39N3O3
• Molecular Weight: 465.64 g/mol
• Exact Mass: 465.30
• IUPAC Name: (2S)-1-[[(2S)-butan-2-yl]-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
• SMILES: CC[C@H](C)N(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C[C@H](O)COC(C)C
• InChI: InChI=1S/C28H39N3O3/c1-7-22(5)30(17-25(32)19-33-20(2)3)18-27-23(6)29-31(24-11-9-8-10-12-24)28(27)34-26-15-13-21(4)14-16-26/h8-16,20,22,25,32H,7,17-19H2,1-6H3/t22-,25-/m0/s1
• InChIKey: APWGJNYOCUHSHT-DHLKQENFSA-N
• XLogP: 5.67
• TPSA: 59.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.64
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[[(2S)-butan-2-yl]-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol (CID 93230584) is (2S)-1-[[(2S)-butan-2-yl]-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol.

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

The canonical SMILES for (2S)-1-[[(2S)-butan-2-yl]-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol is CC[C@H](C)N(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C[C@H](O)COC(C)C.

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

The InChIKey is APWGJNYOCUHSHT-DHLKQENFSA-N. The full InChI is InChI=1S/C28H39N3O3/c1-7-22(5)30(17-25(32)19-33-20(2)3)18-27-23(6)29-31(24-11-9-8-10-12-24)28(27)34-26-15-13-21(4)14-16-26/h8-16,20,22,25,32H,7,17-19H2,1-6H3/t22-,25-/m0/s1.

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

(2S)-1-[[(2S)-butan-2-yl]-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol has a molecular weight of 465.64 g/mol, XLogP of 5.67, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[(2S)-butan-2-yl]-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 93230584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).