1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methylanilino)-2-oxoethyl]pyrazole-4-carboxylic acid

C31H31N5O6S — CID 58825247

About 1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methylanilino)-2-oxoethyl]pyrazole-4-carboxylic acid

1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methylanilino)-2-oxoethyl]pyrazole-4-carboxylic acid (PubChem CID 58825247) has the molecular formula C31H31N5O6S and a molecular weight of 601.69 g/mol. Its IUPAC name is 1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methylanilino)-2-oxoethyl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methylanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
• PubChem CID: 58825247
• Molecular Formula: C31H31N5O6S
• Molecular Weight: 601.69 g/mol
• Exact Mass: 601.20
• IUPAC Name: 1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methylanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
• SMILES: Cc1ccc(OCCCN2C(C(C(=O)Nc3ccccc3C)n3cc(C(=O)O)cn3)=Nc3ccccc3S2(=O)=O)c(C)c1
• InChI: InChI=1S/C31H31N5O6S/c1-20-13-14-26(22(3)17-20)42-16-8-15-36-29(33-25-11-6-7-12-27(25)43(36,40)41)28(35-19-23(18-32-35)31(38)39)30(37)34-24-10-5-4-9-21(24)2/h4-7,9-14,17-19,28H,8,15-16H2,1-3H3,(H,34,37)(H,38,39)
• InChIKey: UIPKOSSWQNDYLV-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 143.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.69
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methylanilino)-2-oxoethyl]pyrazole-4-carboxylic acid?

The IUPAC name of 1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methylanilino)-2-oxoethyl]pyrazole-4-carboxylic acid (CID 58825247) is 1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methylanilino)-2-oxoethyl]pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methylanilino)-2-oxoethyl]pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methylanilino)-2-oxoethyl]pyrazole-4-carboxylic acid is Cc1ccc(OCCCN2C(C(C(=O)Nc3ccccc3C)n3cc(C(=O)O)cn3)=Nc3ccccc3S2(=O)=O)c(C)c1.

What is the InChIKey of 1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methylanilino)-2-oxoethyl]pyrazole-4-carboxylic acid?

The InChIKey is UIPKOSSWQNDYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O6S/c1-20-13-14-26(22(3)17-20)42-16-8-15-36-29(33-25-11-6-7-12-27(25)43(36,40)41)28(35-19-23(18-32-35)31(38)39)30(37)34-24-10-5-4-9-21(24)2/h4-7,9-14,17-19,28H,8,15-16H2,1-3H3,(H,34,37)(H,38,39).

What are the key properties of 1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methylanilino)-2-oxoethyl]pyrazole-4-carboxylic acid?

1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methylanilino)-2-oxoethyl]pyrazole-4-carboxylic acid has a molecular weight of 601.69 g/mol, XLogP of 4.89, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methylanilino)-2-oxoethyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 58825247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).