N-[3-chloro-4-(5-methyl-1,3-dioxoisoindol-2-yl)phenyl]-4-methyl-1H-pyrazole-5-carboxamide

C₂₀H₁₅ClN₄O₃ — CID 127026471

About N-[3-chloro-4-(5-methyl-1,3-dioxoisoindol-2-yl)phenyl]-4-methyl-1H-pyrazole-5-carboxamide

N-[3-chloro-4-(5-methyl-1,3-dioxoisoindol-2-yl)phenyl]-4-methyl-1H-pyrazole-5-carboxamide (PubChem CID 127026471) has the molecular formula C₂₀H₁₅ClN₄O₃ and a molecular weight of 394.82 g/mol. Its IUPAC name is N-[3-chloro-4-(5-methyl-1,3-dioxoisoindol-2-yl)phenyl]-4-methyl-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-(5-methyl-1,3-dioxoisoindol-2-yl)phenyl]-4-methyl-1H-pyrazole-5-carboxamide
• PubChem CID: 127026471
• Molecular Formula: C₂₀H₁₅ClN₄O₃
• Molecular Weight: 394.82 g/mol
• Exact Mass: 394.08
• IUPAC Name: N-[3-chloro-4-(5-methyl-1,3-dioxoisoindol-2-yl)phenyl]-4-methyl-1H-pyrazole-5-carboxamide
• SMILES: Cc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)c3[nH]ncc3C)cc1Cl)C2=O
• InChI: InChI=1S/C20H15ClN4O3/c1-10-3-5-13-14(7-10)20(28)25(19(13)27)16-6-4-12(8-15(16)21)23-18(26)17-11(2)9-22-24-17/h3-9H,1-2H3,(H,22,24)(H,23,26)
• InChIKey: VIDCCFPXTJYGKC-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 95.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.82
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(5-methyl-1,3-dioxoisoindol-2-yl)phenyl]-4-methyl-1H-pyrazole-5-carboxamide?

The IUPAC name of N-[3-chloro-4-(5-methyl-1,3-dioxoisoindol-2-yl)phenyl]-4-methyl-1H-pyrazole-5-carboxamide (CID 127026471) is N-[3-chloro-4-(5-methyl-1,3-dioxoisoindol-2-yl)phenyl]-4-methyl-1H-pyrazole-5-carboxamide.

What is the SMILES notation for N-[3-chloro-4-(5-methyl-1,3-dioxoisoindol-2-yl)phenyl]-4-methyl-1H-pyrazole-5-carboxamide?

The canonical SMILES for N-[3-chloro-4-(5-methyl-1,3-dioxoisoindol-2-yl)phenyl]-4-methyl-1H-pyrazole-5-carboxamide is Cc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)c3[nH]ncc3C)cc1Cl)C2=O.

What is the InChIKey of N-[3-chloro-4-(5-methyl-1,3-dioxoisoindol-2-yl)phenyl]-4-methyl-1H-pyrazole-5-carboxamide?

The InChIKey is VIDCCFPXTJYGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O3/c1-10-3-5-13-14(7-10)20(28)25(19(13)27)16-6-4-12(8-15(16)21)23-18(26)17-11(2)9-22-24-17/h3-9H,1-2H3,(H,22,24)(H,23,26).

What are the key properties of N-[3-chloro-4-(5-methyl-1,3-dioxoisoindol-2-yl)phenyl]-4-methyl-1H-pyrazole-5-carboxamide?

N-[3-chloro-4-(5-methyl-1,3-dioxoisoindol-2-yl)phenyl]-4-methyl-1H-pyrazole-5-carboxamide has a molecular weight of 394.82 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-(5-methyl-1,3-dioxoisoindol-2-yl)phenyl]-4-methyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 127026471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 127026471 — identifiers, structure, computed properties (public domain)

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