2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]acetamide

C28H32N4O4 — CID 45239840

IUPAC2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]acetamide
SMILESCOCCCN1C(=O)CC(CC(=O)NCc2cnn(-c3ccccc3C)c2)(c2ccccc2C)C1=O
InChIInChI=1S/C28H32N4O4/c1-20-9-4-6-11-23(20)28(16-26(34)31(27(28)35)13-8-14-36-3)15-25(33)29-17-22-18-30-32(19-22)24-12-7-5-10-21(24)2/h4-7,9-12,18-19H,8,13-17H2,1-3H3,(H,29,33)
InChIKeyUNKMSNCCWGPKRB-UHFFFAOYSA-N
MW488.59 g/mol
LogP3.23
Rot. Bonds10

About 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]acetamide

2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]acetamide (PubChem CID 45239840) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]acetamide
PubChem CID45239840
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC Name2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]acetamide
SMILESCOCCCN1C(=O)CC(CC(=O)NCc2cnn(-c3ccccc3C)c2)(c2ccccc2C)C1=O
InChIInChI=1S/C28H32N4O4/c1-20-9-4-6-11-23(20)28(16-26(34)31(27(28)35)13-8-14-36-3)15-25(33)29-17-22-18-30-32(19-22)24-12-7-5-10-21(24)2/h4-7,9-12,18-19H,8,13-17H2,1-3H3,(H,29,33)
InChIKeyUNKMSNCCWGPKRB-UHFFFAOYSA-N
XLogP3.23
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]acetamide?
The IUPAC name of 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]acetamide (CID 45239840) is 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]acetamide.
What is the SMILES notation for 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]acetamide?
The canonical SMILES for 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]acetamide is COCCCN1C(=O)CC(CC(=O)NCc2cnn(-c3ccccc3C)c2)(c2ccccc2C)C1=O.
What is the InChIKey of 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]acetamide?
The InChIKey is UNKMSNCCWGPKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-20-9-4-6-11-23(20)28(16-26(34)31(27(28)35)13-8-14-36-3)15-25(33)29-17-22-18-30-32(19-22)24-12-7-5-10-21(24)2/h4-7,9-12,18-19H,8,13-17H2,1-3H3,(H,29,33).
What are the key properties of 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]acetamide?
2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]acetamide has a molecular weight of 488.59 g/mol, XLogP of 3.23, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]acetamide is sourced from PubChem (CID 45239840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).