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

C27H37N3O3 — CID 46031704

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

1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-propan-2-yloxypropan-2-ol (PubChem CID 46031704) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is 1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

• Compound Name: 1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-propan-2-yloxypropan-2-ol
• PubChem CID: 46031704
• Molecular Formula: C27H37N3O3
• Molecular Weight: 451.61 g/mol
• Exact Mass: 451.28
• IUPAC Name: 1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-propan-2-yloxypropan-2-ol
• SMILES: CCCN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)CC(O)COC(C)C
• InChI: InChI=1S/C27H37N3O3/c1-6-16-29(17-24(31)19-32-20(2)3)18-26-22(5)28-30(23-10-8-7-9-11-23)27(26)33-25-14-12-21(4)13-15-25/h7-15,20,24,31H,6,16-19H2,1-5H3
• InChIKey: YGDPULJXMZICFJ-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 59.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• 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 1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-propan-2-yloxypropan-2-ol?

The IUPAC name of 1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-propan-2-yloxypropan-2-ol (CID 46031704) is 1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-propan-2-yloxypropan-2-ol.

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

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

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

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

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

1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-propan-2-yloxypropan-2-ol has a molecular weight of 451.61 g/mol, XLogP of 5.28, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 46031704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).