1-[1-(4-aminophenyl)-4-ethoxypyrazol-3-yl]-2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]ethanone

C29H27N5O5 — CID 152822758

About 1-[1-(4-aminophenyl)-4-ethoxypyrazol-3-yl]-2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]ethanone

1-[1-(4-aminophenyl)-4-ethoxypyrazol-3-yl]-2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]ethanone (PubChem CID 152822758) has the molecular formula C29H27N5O5 and a molecular weight of 525.57 g/mol. Its IUPAC name is 1-[1-(4-aminophenyl)-4-ethoxypyrazol-3-yl]-2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(4-aminophenyl)-4-ethoxypyrazol-3-yl]-2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]ethanone
• PubChem CID: 152822758
• Molecular Formula: C29H27N5O5
• Molecular Weight: 525.57 g/mol
• Exact Mass: 525.20
• IUPAC Name: 1-[1-(4-aminophenyl)-4-ethoxypyrazol-3-yl]-2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]ethanone
• SMILES: CCOc1cn(-c2ccc(N)cc2)nc1C(=O)Cc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cn1
• InChI: InChI=1S/C29H27N5O5/c1-4-38-28-17-34(20-8-5-18(30)6-9-20)33-29(28)24(35)13-19-7-10-21(16-32-19)39-25-11-12-31-23-15-27(37-3)26(36-2)14-22(23)25/h5-12,14-17H,4,13,30H2,1-3H3
• InChIKey: SUFPNNHCGPVZGZ-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 123.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.57
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-aminophenyl)-4-ethoxypyrazol-3-yl]-2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]ethanone?

The IUPAC name of 1-[1-(4-aminophenyl)-4-ethoxypyrazol-3-yl]-2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]ethanone (CID 152822758) is 1-[1-(4-aminophenyl)-4-ethoxypyrazol-3-yl]-2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]ethanone.

What is the SMILES notation for 1-[1-(4-aminophenyl)-4-ethoxypyrazol-3-yl]-2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]ethanone?

The canonical SMILES for 1-[1-(4-aminophenyl)-4-ethoxypyrazol-3-yl]-2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]ethanone is CCOc1cn(-c2ccc(N)cc2)nc1C(=O)Cc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cn1.

What is the InChIKey of 1-[1-(4-aminophenyl)-4-ethoxypyrazol-3-yl]-2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]ethanone?

The InChIKey is SUFPNNHCGPVZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O5/c1-4-38-28-17-34(20-8-5-18(30)6-9-20)33-29(28)24(35)13-19-7-10-21(16-32-19)39-25-11-12-31-23-15-27(37-3)26(36-2)14-22(23)25/h5-12,14-17H,4,13,30H2,1-3H3.

What are the key properties of 1-[1-(4-aminophenyl)-4-ethoxypyrazol-3-yl]-2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]ethanone?

1-[1-(4-aminophenyl)-4-ethoxypyrazol-3-yl]-2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]ethanone has a molecular weight of 525.57 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-aminophenyl)-4-ethoxypyrazol-3-yl]-2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]ethanone is sourced from PubChem (CID 152822758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).