2-butyl-1,3-dioxo-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)isoindole-5-carboxamide

C20H18N4O3S — CID 52719410

IUPAC2-butyl-1,3-dioxo-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)isoindole-5-carboxamide
SMILESCCCCN1C(=O)c2ccc(C(=O)Nc3cc(-c4cccs4)[nH]n3)cc2C1=O
InChIInChI=1S/C20H18N4O3S/c1-2-3-8-24-19(26)13-7-6-12(10-14(13)20(24)27)18(25)21-17-11-15(22-23-17)16-5-4-9-28-16/h4-7,9-11H,2-3,8H2,1H3,(H2,21,22,23,25)
InChIKeyHGUMHEXXETYZHC-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.79
Rot. Bonds6

About 2-butyl-1,3-dioxo-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)isoindole-5-carboxamide

2-butyl-1,3-dioxo-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)isoindole-5-carboxamide (PubChem CID 52719410) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is 2-butyl-1,3-dioxo-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)isoindole-5-carboxamide.

Molecular Properties

Compound Name2-butyl-1,3-dioxo-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)isoindole-5-carboxamide
PubChem CID52719410
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name2-butyl-1,3-dioxo-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)isoindole-5-carboxamide
SMILESCCCCN1C(=O)c2ccc(C(=O)Nc3cc(-c4cccs4)[nH]n3)cc2C1=O
InChIInChI=1S/C20H18N4O3S/c1-2-3-8-24-19(26)13-7-6-12(10-14(13)20(24)27)18(25)21-17-11-15(22-23-17)16-5-4-9-28-16/h4-7,9-11H,2-3,8H2,1H3,(H2,21,22,23,25)
InChIKeyHGUMHEXXETYZHC-UHFFFAOYSA-N
XLogP3.79
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-1,3-dioxo-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)isoindole-5-carboxamide?
The IUPAC name of 2-butyl-1,3-dioxo-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)isoindole-5-carboxamide (CID 52719410) is 2-butyl-1,3-dioxo-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)isoindole-5-carboxamide.
What is the SMILES notation for 2-butyl-1,3-dioxo-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)isoindole-5-carboxamide?
The canonical SMILES for 2-butyl-1,3-dioxo-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)isoindole-5-carboxamide is CCCCN1C(=O)c2ccc(C(=O)Nc3cc(-c4cccs4)[nH]n3)cc2C1=O.
What is the InChIKey of 2-butyl-1,3-dioxo-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)isoindole-5-carboxamide?
The InChIKey is HGUMHEXXETYZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-2-3-8-24-19(26)13-7-6-12(10-14(13)20(24)27)18(25)21-17-11-15(22-23-17)16-5-4-9-28-16/h4-7,9-11H,2-3,8H2,1H3,(H2,21,22,23,25).
What are the key properties of 2-butyl-1,3-dioxo-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)isoindole-5-carboxamide?
2-butyl-1,3-dioxo-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)isoindole-5-carboxamide has a molecular weight of 394.46 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1,3-dioxo-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)isoindole-5-carboxamide is sourced from PubChem (CID 52719410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).