3-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-5-methylpyrazol-1-yl]propanenitrile

C25H23Cl2N5O3 — CID 146474683

About 3-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-5-methylpyrazol-1-yl]propanenitrile

3-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-5-methylpyrazol-1-yl]propanenitrile (PubChem CID 146474683) has the molecular formula C25H23Cl2N5O3 and a molecular weight of 512.40 g/mol. Its IUPAC name is 3-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-5-methylpyrazol-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-5-methylpyrazol-1-yl]propanenitrile
• PubChem CID: 146474683
• Molecular Formula: C25H23Cl2N5O3
• Molecular Weight: 512.40 g/mol
• Exact Mass: 511.12
• IUPAC Name: 3-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-5-methylpyrazol-1-yl]propanenitrile
• SMILES: CCn1c(=O)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(-c3cnn(CCC#N)c3C)cc21
• InChI: InChI=1S/C25H23Cl2N5O3/c1-5-31-19-10-18(17-13-30-32(14(17)2)8-6-7-28)29-12-15(19)9-16(25(31)33)22-23(26)20(34-3)11-21(35-4)24(22)27/h9-13H,5-6,8H2,1-4H3
• InChIKey: HNZIWKYKXMRVTN-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 94.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.40
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-5-methylpyrazol-1-yl]propanenitrile?

The IUPAC name of 3-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-5-methylpyrazol-1-yl]propanenitrile (CID 146474683) is 3-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-5-methylpyrazol-1-yl]propanenitrile.

What is the SMILES notation for 3-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-5-methylpyrazol-1-yl]propanenitrile?

The canonical SMILES for 3-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-5-methylpyrazol-1-yl]propanenitrile is CCn1c(=O)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(-c3cnn(CCC#N)c3C)cc21.

What is the InChIKey of 3-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-5-methylpyrazol-1-yl]propanenitrile?

The InChIKey is HNZIWKYKXMRVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N5O3/c1-5-31-19-10-18(17-13-30-32(14(17)2)8-6-7-28)29-12-15(19)9-16(25(31)33)22-23(26)20(34-3)11-21(35-4)24(22)27/h9-13H,5-6,8H2,1-4H3.

What are the key properties of 3-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-5-methylpyrazol-1-yl]propanenitrile?

3-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-5-methylpyrazol-1-yl]propanenitrile has a molecular weight of 512.40 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-5-methylpyrazol-1-yl]propanenitrile is sourced from PubChem (CID 146474683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).