1-butoxy-3-[cyclopropyl-[[3-ethyl-5-(3-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]propan-2-ol

C29H39N3O4 — CID 46028263

About 1-butoxy-3-[cyclopropyl-[[3-ethyl-5-(3-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]propan-2-ol

1-butoxy-3-[cyclopropyl-[[3-ethyl-5-(3-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]propan-2-ol (PubChem CID 46028263) has the molecular formula C29H39N3O4 and a molecular weight of 493.65 g/mol. Its IUPAC name is 1-butoxy-3-[cyclopropyl-[[3-ethyl-5-(3-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]propan-2-ol.

Molecular Properties

• Compound Name: 1-butoxy-3-[cyclopropyl-[[3-ethyl-5-(3-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]propan-2-ol
• PubChem CID: 46028263
• Molecular Formula: C29H39N3O4
• Molecular Weight: 493.65 g/mol
• Exact Mass: 493.29
• IUPAC Name: 1-butoxy-3-[cyclopropyl-[[3-ethyl-5-(3-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]propan-2-ol
• SMILES: CCCCOCC(O)CN(Cc1c(CC)nn(-c2ccccc2)c1Oc1cccc(OC)c1)C1CC1
• InChI: InChI=1S/C29H39N3O4/c1-4-6-17-35-21-24(33)19-31(22-15-16-22)20-27-28(5-2)30-32(23-11-8-7-9-12-23)29(27)36-26-14-10-13-25(18-26)34-3/h7-14,18,22,24,33H,4-6,15-17,19-21H2,1-3H3
• InChIKey: DWWZELPFTWIVBZ-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 68.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.65
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-butoxy-3-[cyclopropyl-[[3-ethyl-5-(3-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]propan-2-ol (CID 46028263) is 1-butoxy-3-[cyclopropyl-[[3-ethyl-5-(3-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]propan-2-ol.

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

The canonical SMILES for 1-butoxy-3-[cyclopropyl-[[3-ethyl-5-(3-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]propan-2-ol is CCCCOCC(O)CN(Cc1c(CC)nn(-c2ccccc2)c1Oc1cccc(OC)c1)C1CC1.

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

The InChIKey is DWWZELPFTWIVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O4/c1-4-6-17-35-21-24(33)19-31(22-15-16-22)20-27-28(5-2)30-32(23-11-8-7-9-12-23)29(27)36-26-14-10-13-25(18-26)34-3/h7-14,18,22,24,33H,4-6,15-17,19-21H2,1-3H3.

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

1-butoxy-3-[cyclopropyl-[[3-ethyl-5-(3-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]propan-2-ol has a molecular weight of 493.65 g/mol, XLogP of 5.38, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butoxy-3-[cyclopropyl-[[3-ethyl-5-(3-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]propan-2-ol is sourced from PubChem (CID 46028263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).