1-(3H-benzimidazol-5-yl)-4-(3-methylbutanoyl)-5-(1H-pyrazol-5-yl)pyrrolidine-2,3-dione

C19H19N5O3 — CID 123215530

IUPAC1-(3H-benzimidazol-5-yl)-4-(3-methylbutanoyl)-5-(1H-pyrazol-5-yl)pyrrolidine-2,3-dione
SMILESCC(C)CC(=O)C1C(=O)C(=O)N(c2ccc3nc[nH]c3c2)C1c1ccn[nH]1
InChIInChI=1S/C19H19N5O3/c1-10(2)7-15(25)16-17(13-5-6-22-23-13)24(19(27)18(16)26)11-3-4-12-14(8-11)21-9-20-12/h3-6,8-10,16-17H,7H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyNAALLFAWPXLQLO-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.17
Rot. Bonds5

About 1-(3H-benzimidazol-5-yl)-4-(3-methylbutanoyl)-5-(1H-pyrazol-5-yl)pyrrolidine-2,3-dione

1-(3H-benzimidazol-5-yl)-4-(3-methylbutanoyl)-5-(1H-pyrazol-5-yl)pyrrolidine-2,3-dione (PubChem CID 123215530) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-4-(3-methylbutanoyl)-5-(1H-pyrazol-5-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-4-(3-methylbutanoyl)-5-(1H-pyrazol-5-yl)pyrrolidine-2,3-dione
PubChem CID123215530
Molecular FormulaC19H19N5O3
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC Name1-(3H-benzimidazol-5-yl)-4-(3-methylbutanoyl)-5-(1H-pyrazol-5-yl)pyrrolidine-2,3-dione
SMILESCC(C)CC(=O)C1C(=O)C(=O)N(c2ccc3nc[nH]c3c2)C1c1ccn[nH]1
InChIInChI=1S/C19H19N5O3/c1-10(2)7-15(25)16-17(13-5-6-22-23-13)24(19(27)18(16)26)11-3-4-12-14(8-11)21-9-20-12/h3-6,8-10,16-17H,7H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyNAALLFAWPXLQLO-UHFFFAOYSA-N
XLogP2.17
TPSA111.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1H-imidazol-4-yl)ethyl]-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 71709695
1-(4-benzoylpiperazin-1-yl)-2-[4-(1H-pyrazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
CID 59729274
(3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[6-[1-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]azetidin-2-one
CID 167271378
(3R,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-ethylazetidin-2-one
CID 167271395
(3S,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-ethylazetidin-2-one
CID 167271396
(3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2-methyl-6-[1-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]azetidin-2-one
CID 167271398
(3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2-methyl-6-[1-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]azetidin-2-one
CID 167271399
(3R,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-methylazetidin-2-one
CID 167271554
(3S,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-methylazetidin-2-one
CID 167271579
(3R,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-methylazetidin-2-one
CID 167271581
1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]azetidin-2-one
CID 167271593
(3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[6-[1-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]azetidin-2-one
CID 167271595

Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-4-(3-methylbutanoyl)-5-(1H-pyrazol-5-yl)pyrrolidine-2,3-dione?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-4-(3-methylbutanoyl)-5-(1H-pyrazol-5-yl)pyrrolidine-2,3-dione (CID 123215530) is 1-(3H-benzimidazol-5-yl)-4-(3-methylbutanoyl)-5-(1H-pyrazol-5-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-4-(3-methylbutanoyl)-5-(1H-pyrazol-5-yl)pyrrolidine-2,3-dione?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-4-(3-methylbutanoyl)-5-(1H-pyrazol-5-yl)pyrrolidine-2,3-dione is CC(C)CC(=O)C1C(=O)C(=O)N(c2ccc3nc[nH]c3c2)C1c1ccn[nH]1.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-4-(3-methylbutanoyl)-5-(1H-pyrazol-5-yl)pyrrolidine-2,3-dione?
The InChIKey is NAALLFAWPXLQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3/c1-10(2)7-15(25)16-17(13-5-6-22-23-13)24(19(27)18(16)26)11-3-4-12-14(8-11)21-9-20-12/h3-6,8-10,16-17H,7H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 1-(3H-benzimidazol-5-yl)-4-(3-methylbutanoyl)-5-(1H-pyrazol-5-yl)pyrrolidine-2,3-dione?
1-(3H-benzimidazol-5-yl)-4-(3-methylbutanoyl)-5-(1H-pyrazol-5-yl)pyrrolidine-2,3-dione has a molecular weight of 365.39 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-4-(3-methylbutanoyl)-5-(1H-pyrazol-5-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 123215530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).