N-[4-[3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide

C23H20N6O4 — CID 17121692

IUPACN-[4-[3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2C(=O)CC(c3c(C)[nH]n(-c4nc5ccccc5[nH]4)c3=O)C2=O)cc1
InChIInChI=1S/C23H20N6O4/c1-12-20(22(33)29(27-12)23-25-17-5-3-4-6-18(17)26-23)16-11-19(31)28(21(16)32)15-9-7-14(8-10-15)24-13(2)30/h3-10,16,27H,11H2,1-2H3,(H,24,30)(H,25,26)
InChIKeyFFNUDLFJJXKZNE-UHFFFAOYSA-N
MW444.45 g/mol
LogP2.36
Rot. Bonds4

About N-[4-[3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide

N-[4-[3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide (PubChem CID 17121692) has the molecular formula C23H20N6O4 and a molecular weight of 444.45 g/mol. Its IUPAC name is N-[4-[3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
PubChem CID17121692
Molecular FormulaC23H20N6O4
Molecular Weight444.45 g/mol
Exact Mass444.15
IUPAC NameN-[4-[3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2C(=O)CC(c3c(C)[nH]n(-c4nc5ccccc5[nH]4)c3=O)C2=O)cc1
InChIInChI=1S/C23H20N6O4/c1-12-20(22(33)29(27-12)23-25-17-5-3-4-6-18(17)26-23)16-11-19(31)28(21(16)32)15-9-7-14(8-10-15)24-13(2)30/h3-10,16,27H,11H2,1-2H3,(H,24,30)(H,25,26)
InChIKeyFFNUDLFJJXKZNE-UHFFFAOYSA-N
XLogP2.36
TPSA132.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The IUPAC name of N-[4-[3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide (CID 17121692) is N-[4-[3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide is CC(=O)Nc1ccc(N2C(=O)CC(c3c(C)[nH]n(-c4nc5ccccc5[nH]4)c3=O)C2=O)cc1.
What is the InChIKey of N-[4-[3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The InChIKey is FFNUDLFJJXKZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O4/c1-12-20(22(33)29(27-12)23-25-17-5-3-4-6-18(17)26-23)16-11-19(31)28(21(16)32)15-9-7-14(8-10-15)24-13(2)30/h3-10,16,27H,11H2,1-2H3,(H,24,30)(H,25,26).
What are the key properties of N-[4-[3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
N-[4-[3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide has a molecular weight of 444.45 g/mol, XLogP of 2.36, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 17121692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).