N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide

C24H22Cl2N4O3 — CID 19398922

About N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide

N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide (PubChem CID 19398922) has the molecular formula C24H22Cl2N4O3 and a molecular weight of 485.37 g/mol. Its IUPAC name is N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide.

Molecular Properties

• Compound Name: N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide
• PubChem CID: 19398922
• Molecular Formula: C24H22Cl2N4O3
• Molecular Weight: 485.37 g/mol
• Exact Mass: 484.11
• IUPAC Name: N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide
• SMILES: O=C(CCCCCN1C(=O)c2ccccc2C1=O)Nc1ccn(Cc2ccc(Cl)c(Cl)c2)n1
• InChI: InChI=1S/C24H22Cl2N4O3/c25-19-10-9-16(14-20(19)26)15-29-13-11-21(28-29)27-22(31)8-2-1-5-12-30-23(32)17-6-3-4-7-18(17)24(30)33/h3-4,6-7,9-11,13-14H,1-2,5,8,12,15H2,(H,27,28,31)
• InChIKey: JWKKEJYCFTZCCV-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.37
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide (CID 19398922) is N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide.

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

The canonical SMILES for N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide is O=C(CCCCCN1C(=O)c2ccccc2C1=O)Nc1ccn(Cc2ccc(Cl)c(Cl)c2)n1.

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

The InChIKey is JWKKEJYCFTZCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N4O3/c25-19-10-9-16(14-20(19)26)15-29-13-11-21(28-29)27-22(31)8-2-1-5-12-30-23(32)17-6-3-4-7-18(17)24(30)33/h3-4,6-7,9-11,13-14H,1-2,5,8,12,15H2,(H,27,28,31).

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

N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide has a molecular weight of 485.37 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide is sourced from PubChem (CID 19398922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).