2-butyl-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)isoindole-1,3-dione

C19H20N4O3 — CID 86859855

IUPAC2-butyl-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)isoindole-1,3-dione
SMILESCCCCN1C(=O)c2ccc(C(=O)N3CCc4[nH]ncc4C3)cc2C1=O
InChIInChI=1S/C19H20N4O3/c1-2-3-7-23-18(25)14-5-4-12(9-15(14)19(23)26)17(24)22-8-6-16-13(11-22)10-20-21-16/h4-5,9-10H,2-3,6-8,11H2,1H3,(H,20,21)
InChIKeyGSWMRGBKCLUASO-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.00
Rot. Bonds4

About 2-butyl-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)isoindole-1,3-dione

2-butyl-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)isoindole-1,3-dione (PubChem CID 86859855) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-butyl-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-butyl-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)isoindole-1,3-dione
PubChem CID86859855
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name2-butyl-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)isoindole-1,3-dione
SMILESCCCCN1C(=O)c2ccc(C(=O)N3CCc4[nH]ncc4C3)cc2C1=O
InChIInChI=1S/C19H20N4O3/c1-2-3-7-23-18(25)14-5-4-12(9-15(14)19(23)26)17(24)22-8-6-16-13(11-22)10-20-21-16/h4-5,9-10H,2-3,6-8,11H2,1H3,(H,20,21)
InChIKeyGSWMRGBKCLUASO-UHFFFAOYSA-N
XLogP2.00
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)isoindole-1,3-dione?
The IUPAC name of 2-butyl-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)isoindole-1,3-dione (CID 86859855) is 2-butyl-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)isoindole-1,3-dione.
What is the SMILES notation for 2-butyl-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)isoindole-1,3-dione?
The canonical SMILES for 2-butyl-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)isoindole-1,3-dione is CCCCN1C(=O)c2ccc(C(=O)N3CCc4[nH]ncc4C3)cc2C1=O.
What is the InChIKey of 2-butyl-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)isoindole-1,3-dione?
The InChIKey is GSWMRGBKCLUASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-2-3-7-23-18(25)14-5-4-12(9-15(14)19(23)26)17(24)22-8-6-16-13(11-22)10-20-21-16/h4-5,9-10H,2-3,6-8,11H2,1H3,(H,20,21).
What are the key properties of 2-butyl-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)isoindole-1,3-dione?
2-butyl-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)isoindole-1,3-dione has a molecular weight of 352.39 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)isoindole-1,3-dione is sourced from PubChem (CID 86859855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).