2-(3-methylbutyl)-1,3-dioxo-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)isoindole-5-carboxamide

C23H22N4O4 — CID 17341640

IUPAC2-(3-methylbutyl)-1,3-dioxo-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)isoindole-5-carboxamide
SMILESCC(C)CCN1C(=O)c2ccc(C(=O)NC3=NN(c4ccccc4)C(=O)C3)cc2C1=O
InChIInChI=1S/C23H22N4O4/c1-14(2)10-11-26-22(30)17-9-8-15(12-18(17)23(26)31)21(29)24-19-13-20(28)27(25-19)16-6-4-3-5-7-16/h3-9,12,14H,10-11,13H2,1-2H3,(H,24,25,29)
InChIKeyMDWSVXABFULITH-UHFFFAOYSA-N
MW418.45 g/mol
LogP2.81
Rot. Bonds5

About 2-(3-methylbutyl)-1,3-dioxo-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)isoindole-5-carboxamide

2-(3-methylbutyl)-1,3-dioxo-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)isoindole-5-carboxamide (PubChem CID 17341640) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 2-(3-methylbutyl)-1,3-dioxo-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)isoindole-5-carboxamide.

Molecular Properties

Compound Name2-(3-methylbutyl)-1,3-dioxo-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)isoindole-5-carboxamide
PubChem CID17341640
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name2-(3-methylbutyl)-1,3-dioxo-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)isoindole-5-carboxamide
SMILESCC(C)CCN1C(=O)c2ccc(C(=O)NC3=NN(c4ccccc4)C(=O)C3)cc2C1=O
InChIInChI=1S/C23H22N4O4/c1-14(2)10-11-26-22(30)17-9-8-15(12-18(17)23(26)31)21(29)24-19-13-20(28)27(25-19)16-6-4-3-5-7-16/h3-9,12,14H,10-11,13H2,1-2H3,(H,24,25,29)
InChIKeyMDWSVXABFULITH-UHFFFAOYSA-N
XLogP2.81
TPSA99.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_5_B(4)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-1,3-dioxo-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)isoindole-5-carboxamide
CID 17341637
2-(3-methylbutyl)-1,3-dioxo-N-(2-piperidin-1-ylphenyl)isoindole-5-carboxamide
CID 2409938
N-(1,3-benzothiazol-2-yl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 2977032
4-fluoro-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)benzamide
CID 4086322
2-(3-methylbutyl)-1,3-dioxo-N-(3-sulfamoylphenyl)isoindole-5-carboxamide
CID 3948972
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 17360602
N-(4-hydroxy-2-methylphenyl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 17380462
2-(3-methylbutyl)-N-(6-morpholin-4-yl-3-pyridinyl)-1,3-dioxoisoindole-5-carboxamide
CID 17483169
2-butyl-1,3-dioxo-N-phenylisoindole-5-carboxamide
CID 2598570
2-(3-methylbutyl)-1,3-dioxo-N-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 1262348
N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2,2-diphenylacetamide
CID 17341544
N-(1H-benzimidazol-2-ylmethyl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 21008764

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-1,3-dioxo-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)isoindole-5-carboxamide?
The IUPAC name of 2-(3-methylbutyl)-1,3-dioxo-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)isoindole-5-carboxamide (CID 17341640) is 2-(3-methylbutyl)-1,3-dioxo-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)isoindole-5-carboxamide.
What is the SMILES notation for 2-(3-methylbutyl)-1,3-dioxo-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)isoindole-5-carboxamide?
The canonical SMILES for 2-(3-methylbutyl)-1,3-dioxo-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)isoindole-5-carboxamide is CC(C)CCN1C(=O)c2ccc(C(=O)NC3=NN(c4ccccc4)C(=O)C3)cc2C1=O.
What is the InChIKey of 2-(3-methylbutyl)-1,3-dioxo-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)isoindole-5-carboxamide?
The InChIKey is MDWSVXABFULITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-14(2)10-11-26-22(30)17-9-8-15(12-18(17)23(26)31)21(29)24-19-13-20(28)27(25-19)16-6-4-3-5-7-16/h3-9,12,14H,10-11,13H2,1-2H3,(H,24,25,29).
What are the key properties of 2-(3-methylbutyl)-1,3-dioxo-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)isoindole-5-carboxamide?
2-(3-methylbutyl)-1,3-dioxo-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)isoindole-5-carboxamide has a molecular weight of 418.45 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-1,3-dioxo-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)isoindole-5-carboxamide is sourced from PubChem (CID 17341640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).