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

C27H37N3O3 — CID 93218409

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

(2S)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol (PubChem CID 93218409) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is (2S)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol
• PubChem CID: 93218409
• Molecular Formula: C27H37N3O3
• Molecular Weight: 451.61 g/mol
• Exact Mass: 451.28
• IUPAC Name: (2S)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol
• SMILES: Cc1cccc(Oc2c(CN(C[C@H](O)COC(C)C)C(C)C)c(C)nn2-c2ccccc2)c1
• InChI: InChI=1S/C27H37N3O3/c1-19(2)29(16-24(31)18-32-20(3)4)17-26-22(6)28-30(23-12-8-7-9-13-23)27(26)33-25-14-10-11-21(5)15-25/h7-15,19-20,24,31H,16-18H2,1-6H3/t24-/m0/s1
• InChIKey: YDMZARPNCADMRN-DEOSSOPVSA-N
• XLogP: 5.28
• TPSA: 59.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.61
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol (CID 93218409) is (2S)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol.

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

The canonical SMILES for (2S)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol is Cc1cccc(Oc2c(CN(C[C@H](O)COC(C)C)C(C)C)c(C)nn2-c2ccccc2)c1.

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

The InChIKey is YDMZARPNCADMRN-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H37N3O3/c1-19(2)29(16-24(31)18-32-20(3)4)17-26-22(6)28-30(23-12-8-7-9-13-23)27(26)33-25-14-10-11-21(5)15-25/h7-15,19-20,24,31H,16-18H2,1-6H3/t24-/m0/s1.

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

(2S)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol has a molecular weight of 451.61 g/mol, XLogP of 5.28, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 93218409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).