N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide

C26H18ClFN4O3 — CID 19335444

About N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide

N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide (PubChem CID 19335444) has the molecular formula C26H18ClFN4O3 and a molecular weight of 488.91 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide
• PubChem CID: 19335444
• Molecular Formula: C26H18ClFN4O3
• Molecular Weight: 488.91 g/mol
• Exact Mass: 488.11
• IUPAC Name: N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide
• SMILES: Cc1cc(NC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)nn1Cc1c(F)cccc1Cl
• InChI: InChI=1S/C26H18ClFN4O3/c1-15-12-23(30-31(15)14-20-21(27)10-5-11-22(20)28)29-24(33)16-6-4-7-17(13-16)32-25(34)18-8-2-3-9-19(18)26(32)35/h2-13H,14H2,1H3,(H,29,30,33)
• InChIKey: FYDBWXDPAJDNED-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.91
LogP ≤ 5	5.09
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-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide?

The IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide (CID 19335444) is N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide.

What is the SMILES notation for N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide?

The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide is Cc1cc(NC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)nn1Cc1c(F)cccc1Cl.

What is the InChIKey of N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide?

The InChIKey is FYDBWXDPAJDNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClFN4O3/c1-15-12-23(30-31(15)14-20-21(27)10-5-11-22(20)28)29-24(33)16-6-4-7-17(13-16)32-25(34)18-8-2-3-9-19(18)26(32)35/h2-13H,14H2,1H3,(H,29,30,33).

What are the key properties of N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide?

N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide has a molecular weight of 488.91 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide is sourced from PubChem (CID 19335444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).