2-(3,4-dichlorophenyl)-1-ethyl-6-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]-4-oxopyridine-3-carboxylic acid

C19H17Cl2N3O4 — CID 168932864

About 2-(3,4-dichlorophenyl)-1-ethyl-6-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]-4-oxopyridine-3-carboxylic acid

2-(3,4-dichlorophenyl)-1-ethyl-6-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]-4-oxopyridine-3-carboxylic acid (PubChem CID 168932864) has the molecular formula C19H17Cl2N3O4 and a molecular weight of 422.27 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-ethyl-6-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]-4-oxopyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-(3,4-dichlorophenyl)-1-ethyl-6-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]-4-oxopyridine-3-carboxylic acid
• PubChem CID: 168932864
• Molecular Formula: C19H17Cl2N3O4
• Molecular Weight: 422.27 g/mol
• Exact Mass: 421.06
• IUPAC Name: 2-(3,4-dichlorophenyl)-1-ethyl-6-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]-4-oxopyridine-3-carboxylic acid
• SMILES: CCn1c(Cn2[nH]c(C)cc2=O)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C19H17Cl2N3O4/c1-3-23-12(9-24-16(26)6-10(2)22-24)8-15(25)17(19(27)28)18(23)11-4-5-13(20)14(21)7-11/h4-8,22H,3,9H2,1-2H3,(H,27,28)
• InChIKey: GRUWNIODYCJYMW-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 97.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.27
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-ethyl-6-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]-4-oxopyridine-3-carboxylic acid?

The IUPAC name of 2-(3,4-dichlorophenyl)-1-ethyl-6-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]-4-oxopyridine-3-carboxylic acid (CID 168932864) is 2-(3,4-dichlorophenyl)-1-ethyl-6-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]-4-oxopyridine-3-carboxylic acid.

What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-ethyl-6-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]-4-oxopyridine-3-carboxylic acid?

The canonical SMILES for 2-(3,4-dichlorophenyl)-1-ethyl-6-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]-4-oxopyridine-3-carboxylic acid is CCn1c(Cn2[nH]c(C)cc2=O)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 2-(3,4-dichlorophenyl)-1-ethyl-6-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]-4-oxopyridine-3-carboxylic acid?

The InChIKey is GRUWNIODYCJYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O4/c1-3-23-12(9-24-16(26)6-10(2)22-24)8-15(25)17(19(27)28)18(23)11-4-5-13(20)14(21)7-11/h4-8,22H,3,9H2,1-2H3,(H,27,28).

What are the key properties of 2-(3,4-dichlorophenyl)-1-ethyl-6-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]-4-oxopyridine-3-carboxylic acid?

2-(3,4-dichlorophenyl)-1-ethyl-6-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]-4-oxopyridine-3-carboxylic acid has a molecular weight of 422.27 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dichlorophenyl)-1-ethyl-6-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 168932864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).