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

C24H21Cl2N5O3 — CID 146474788

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

2-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-3-methylpyrazol-1-yl]acetonitrile (PubChem CID 146474788) has the molecular formula C24H21Cl2N5O3 and a molecular weight of 498.37 g/mol. Its IUPAC name is 2-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-3-methylpyrazol-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-3-methylpyrazol-1-yl]acetonitrile
• PubChem CID: 146474788
• Molecular Formula: C24H21Cl2N5O3
• Molecular Weight: 498.37 g/mol
• Exact Mass: 497.10
• IUPAC Name: 2-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-3-methylpyrazol-1-yl]acetonitrile
• SMILES: CCn1c(=O)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(-c3cn(CC#N)nc3C)cc21
• InChI: InChI=1S/C24H21Cl2N5O3/c1-5-31-18-9-17(16-12-30(7-6-27)29-13(16)2)28-11-14(18)8-15(24(31)32)21-22(25)19(33-3)10-20(34-4)23(21)26/h8-12H,5,7H2,1-4H3
• InChIKey: SZMQDFPKSLLQMG-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 94.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.37
LogP ≤ 5	5.10
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 2-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-3-methylpyrazol-1-yl]acetonitrile?

The IUPAC name of 2-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-3-methylpyrazol-1-yl]acetonitrile (CID 146474788) is 2-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-3-methylpyrazol-1-yl]acetonitrile.

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

The canonical SMILES for 2-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-3-methylpyrazol-1-yl]acetonitrile is CCn1c(=O)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(-c3cn(CC#N)nc3C)cc21.

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

The InChIKey is SZMQDFPKSLLQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N5O3/c1-5-31-18-9-17(16-12-30(7-6-27)29-13(16)2)28-11-14(18)8-15(24(31)32)21-22(25)19(33-3)10-20(34-4)23(21)26/h8-12H,5,7H2,1-4H3.

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

2-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-3-methylpyrazol-1-yl]acetonitrile has a molecular weight of 498.37 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-3-methylpyrazol-1-yl]acetonitrile is sourced from PubChem (CID 146474788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).