N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide

C27H20Cl2N4O3 — CID 19335993

About N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide

N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide (PubChem CID 19335993) has the molecular formula C27H20Cl2N4O3 and a molecular weight of 519.39 g/mol. Its IUPAC name is N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide
• PubChem CID: 19335993
• Molecular Formula: C27H20Cl2N4O3
• Molecular Weight: 519.39 g/mol
• Exact Mass: 518.09
• IUPAC Name: N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide
• SMILES: Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1
• InChI: InChI=1S/C27H20Cl2N4O3/c1-15-24(16(2)32(31-15)14-21-22(28)11-6-12-23(21)29)30-25(34)17-7-5-8-18(13-17)33-26(35)19-9-3-4-10-20(19)27(33)36/h3-13H,14H2,1-2H3,(H,30,34)
• InChIKey: XTUCRSLVSSJTFK-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.39
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide?

The IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide (CID 19335993) is N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide.

What is the SMILES notation for N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide?

The canonical SMILES for N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide is Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1.

What is the InChIKey of N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide?

The InChIKey is XTUCRSLVSSJTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2N4O3/c1-15-24(16(2)32(31-15)14-21-22(28)11-6-12-23(21)29)30-25(34)17-7-5-8-18(13-17)33-26(35)19-9-3-4-10-20(19)27(33)36/h3-13H,14H2,1-2H3,(H,30,34).

What are the key properties of N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide?

N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide has a molecular weight of 519.39 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide is sourced from PubChem (CID 19335993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).