(3S)-1-(4-acetylphenyl)-3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]pyrrolidine-2,5-dione

C23H19N5O4 — CID 26182928

IUPAC(3S)-1-(4-acetylphenyl)-3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]pyrrolidine-2,5-dione
SMILESCC(=O)c1ccc(N2C(=O)C[C@@H](c3c(C)[nH]n(-c4nc5ccccc5[nH]4)c3=O)C2=O)cc1
InChIInChI=1S/C23H19N5O4/c1-12-20(22(32)28(26-12)23-24-17-5-3-4-6-18(17)25-23)16-11-19(30)27(21(16)31)15-9-7-14(8-10-15)13(2)29/h3-10,16,26H,11H2,1-2H3,(H,24,25)/t16-/m0/s1
InChIKeyMBGASDJTKOKSGO-INIZCTEOSA-N
MW429.44 g/mol
LogP2.60
Rot. Bonds4

About (3S)-1-(4-acetylphenyl)-3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]pyrrolidine-2,5-dione

(3S)-1-(4-acetylphenyl)-3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]pyrrolidine-2,5-dione (PubChem CID 26182928) has the molecular formula C23H19N5O4 and a molecular weight of 429.44 g/mol. Its IUPAC name is (3S)-1-(4-acetylphenyl)-3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(4-acetylphenyl)-3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]pyrrolidine-2,5-dione
PubChem CID26182928
Molecular FormulaC23H19N5O4
Molecular Weight429.44 g/mol
Exact Mass429.14
IUPAC Name(3S)-1-(4-acetylphenyl)-3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]pyrrolidine-2,5-dione
SMILESCC(=O)c1ccc(N2C(=O)C[C@@H](c3c(C)[nH]n(-c4nc5ccccc5[nH]4)c3=O)C2=O)cc1
InChIInChI=1S/C23H19N5O4/c1-12-20(22(32)28(26-12)23-24-17-5-3-4-6-18(17)25-23)16-11-19(30)27(21(16)31)15-9-7-14(8-10-15)13(2)29/h3-10,16,26H,11H2,1-2H3,(H,24,25)/t16-/m0/s1
InChIKeyMBGASDJTKOKSGO-INIZCTEOSA-N
XLogP2.60
TPSA120.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-phenylpyrrolidine-2,5-dione
CID 17121690
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
3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione
CID 16584249
1-[4-(1H-benzimidazole-2-carbonyl)phenyl]-3-hydroxypyrrolidine-2,5-dione
CID 19354480
3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-fluorophenyl)pyrrolidine-2,5-dione
CID 16584195
1-(4-fluorophenyl)-3-(2-methyl-1H-indol-3-yl)pyrrolidine-2,5-dione
CID 18833654
3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 16584196
2-(1H-benzimidazol-2-yl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one
CID 17121688
2-(1H-benzimidazol-2-yl)-4-[(4-tert-butylphenyl)methyl]-5-methyl-1H-pyrazol-3-one;hydrochloride
CID 163329574
tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]benzoate
CID 146569157
4-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]benzoic acid
CID 18425264
(3S)-1-(4-acetylphenyl)-3-(2,4-dioxopentan-3-yl)pyrrolidine-2,5-dione
CID 71614351

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-acetylphenyl)-3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(4-acetylphenyl)-3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]pyrrolidine-2,5-dione (CID 26182928) is (3S)-1-(4-acetylphenyl)-3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(4-acetylphenyl)-3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(4-acetylphenyl)-3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]pyrrolidine-2,5-dione is CC(=O)c1ccc(N2C(=O)C[C@@H](c3c(C)[nH]n(-c4nc5ccccc5[nH]4)c3=O)C2=O)cc1.
What is the InChIKey of (3S)-1-(4-acetylphenyl)-3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]pyrrolidine-2,5-dione?
The InChIKey is MBGASDJTKOKSGO-INIZCTEOSA-N. The full InChI is InChI=1S/C23H19N5O4/c1-12-20(22(32)28(26-12)23-24-17-5-3-4-6-18(17)25-23)16-11-19(30)27(21(16)31)15-9-7-14(8-10-15)13(2)29/h3-10,16,26H,11H2,1-2H3,(H,24,25)/t16-/m0/s1.
What are the key properties of (3S)-1-(4-acetylphenyl)-3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]pyrrolidine-2,5-dione?
(3S)-1-(4-acetylphenyl)-3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]pyrrolidine-2,5-dione has a molecular weight of 429.44 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-acetylphenyl)-3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 26182928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).