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

C28H39N3O4 — CID 46026269

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

1-[butan-2-yl-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol (PubChem CID 46026269) has the molecular formula C28H39N3O4 and a molecular weight of 481.64 g/mol. Its IUPAC name is 1-[butan-2-yl-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

• Compound Name: 1-[butan-2-yl-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
• PubChem CID: 46026269
• Molecular Formula: C28H39N3O4
• Molecular Weight: 481.64 g/mol
• Exact Mass: 481.29
• IUPAC Name: 1-[butan-2-yl-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
• SMILES: CCC(C)N(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1)CC(O)COC(C)C
• InChI: InChI=1S/C28H39N3O4/c1-7-21(4)31(17-23(32)19-34-20(2)3)18-26-27(22-11-9-8-10-12-22)29-30(5)28(26)35-25-15-13-24(33-6)14-16-25/h8-16,20-21,23,32H,7,17-19H2,1-6H3
• InChIKey: DBPOBSYOHWFBKQ-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 68.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.64
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[butan-2-yl-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol (CID 46026269) is 1-[butan-2-yl-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol.

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

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

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

The InChIKey is DBPOBSYOHWFBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O4/c1-7-21(4)31(17-23(32)19-34-20(2)3)18-26-27(22-11-9-8-10-12-22)29-30(5)28(26)35-25-15-13-24(33-6)14-16-25/h8-16,20-21,23,32H,7,17-19H2,1-6H3.

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

1-[butan-2-yl-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol has a molecular weight of 481.64 g/mol, XLogP of 5.27, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[butan-2-yl-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 46026269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).