1-[2-(chloromethyl)-3-ethyl-7-morpholin-4-ylimidazo[4,5-b]pyridin-5-yl]-3-(3-methylphenyl)pyrazole-5-carbaldehyde;methoxyethane

C27H33ClN6O3 — CID 172568572

About 1-[2-(chloromethyl)-3-ethyl-7-morpholin-4-ylimidazo[4,5-b]pyridin-5-yl]-3-(3-methylphenyl)pyrazole-5-carbaldehyde;methoxyethane

1-[2-(chloromethyl)-3-ethyl-7-morpholin-4-ylimidazo[4,5-b]pyridin-5-yl]-3-(3-methylphenyl)pyrazole-5-carbaldehyde;methoxyethane (PubChem CID 172568572) has the molecular formula C27H33ClN6O3 and a molecular weight of 525.05 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-3-ethyl-7-morpholin-4-ylimidazo[4,5-b]pyridin-5-yl]-3-(3-methylphenyl)pyrazole-5-carbaldehyde;methoxyethane.

Molecular Properties

• Compound Name: 1-[2-(chloromethyl)-3-ethyl-7-morpholin-4-ylimidazo[4,5-b]pyridin-5-yl]-3-(3-methylphenyl)pyrazole-5-carbaldehyde;methoxyethane
• PubChem CID: 172568572
• Molecular Formula: C27H33ClN6O3
• Molecular Weight: 525.05 g/mol
• Exact Mass: 524.23
• IUPAC Name: 1-[2-(chloromethyl)-3-ethyl-7-morpholin-4-ylimidazo[4,5-b]pyridin-5-yl]-3-(3-methylphenyl)pyrazole-5-carbaldehyde;methoxyethane
• SMILES: CCOC.CCn1c(CCl)nc2c(N3CCOCC3)cc(-n3nc(-c4cccc(C)c4)cc3C=O)nc21
• InChI: InChI=1S/C24H25ClN6O2.C3H8O/c1-3-30-22(14-25)26-23-20(29-7-9-33-10-8-29)13-21(27-24(23)30)31-18(15-32)12-19(28-31)17-6-4-5-16(2)11-17;1-3-4-2/h4-6,11-13,15H,3,7-10,14H2,1-2H3;3H2,1-2H3
• InChIKey: FHTVFISLWKNNAF-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 87.30 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.05
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-3-ethyl-7-morpholin-4-ylimidazo[4,5-b]pyridin-5-yl]-3-(3-methylphenyl)pyrazole-5-carbaldehyde;methoxyethane?

The IUPAC name of 1-[2-(chloromethyl)-3-ethyl-7-morpholin-4-ylimidazo[4,5-b]pyridin-5-yl]-3-(3-methylphenyl)pyrazole-5-carbaldehyde;methoxyethane (CID 172568572) is 1-[2-(chloromethyl)-3-ethyl-7-morpholin-4-ylimidazo[4,5-b]pyridin-5-yl]-3-(3-methylphenyl)pyrazole-5-carbaldehyde;methoxyethane.

What is the SMILES notation for 1-[2-(chloromethyl)-3-ethyl-7-morpholin-4-ylimidazo[4,5-b]pyridin-5-yl]-3-(3-methylphenyl)pyrazole-5-carbaldehyde;methoxyethane?

The canonical SMILES for 1-[2-(chloromethyl)-3-ethyl-7-morpholin-4-ylimidazo[4,5-b]pyridin-5-yl]-3-(3-methylphenyl)pyrazole-5-carbaldehyde;methoxyethane is CCOC.CCn1c(CCl)nc2c(N3CCOCC3)cc(-n3nc(-c4cccc(C)c4)cc3C=O)nc21.

What is the InChIKey of 1-[2-(chloromethyl)-3-ethyl-7-morpholin-4-ylimidazo[4,5-b]pyridin-5-yl]-3-(3-methylphenyl)pyrazole-5-carbaldehyde;methoxyethane?

The InChIKey is FHTVFISLWKNNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O2.C3H8O/c1-3-30-22(14-25)26-23-20(29-7-9-33-10-8-29)13-21(27-24(23)30)31-18(15-32)12-19(28-31)17-6-4-5-16(2)11-17;1-3-4-2/h4-6,11-13,15H,3,7-10,14H2,1-2H3;3H2,1-2H3.

What are the key properties of 1-[2-(chloromethyl)-3-ethyl-7-morpholin-4-ylimidazo[4,5-b]pyridin-5-yl]-3-(3-methylphenyl)pyrazole-5-carbaldehyde;methoxyethane?

1-[2-(chloromethyl)-3-ethyl-7-morpholin-4-ylimidazo[4,5-b]pyridin-5-yl]-3-(3-methylphenyl)pyrazole-5-carbaldehyde;methoxyethane has a molecular weight of 525.05 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(chloromethyl)-3-ethyl-7-morpholin-4-ylimidazo[4,5-b]pyridin-5-yl]-3-(3-methylphenyl)pyrazole-5-carbaldehyde;methoxyethane is sourced from PubChem (CID 172568572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).