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

C23H20N4O4 — CID 71912689

IUPAC1,3-dioxo-2-(oxolan-2-ylmethyl)-N-(5-phenyl-1H-pyrazol-4-yl)isoindole-5-carboxamide
SMILESO=C(Nc1cn[nH]c1-c1ccccc1)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O
InChIInChI=1S/C23H20N4O4/c28-21(25-19-12-24-26-20(19)14-5-2-1-3-6-14)15-8-9-17-18(11-15)23(30)27(22(17)29)13-16-7-4-10-31-16/h1-3,5-6,8-9,11-12,16H,4,7,10,13H2,(H,24,26)(H,25,28)
InChIKeyCSWUTMLAMAWHMZ-UHFFFAOYSA-N
MW416.44 g/mol
LogP3.10
Rot. Bonds5

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

1,3-dioxo-2-(oxolan-2-ylmethyl)-N-(5-phenyl-1H-pyrazol-4-yl)isoindole-5-carboxamide (PubChem CID 71912689) has the molecular formula C23H20N4O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is 1,3-dioxo-2-(oxolan-2-ylmethyl)-N-(5-phenyl-1H-pyrazol-4-yl)isoindole-5-carboxamide.

Molecular Properties

Compound Name1,3-dioxo-2-(oxolan-2-ylmethyl)-N-(5-phenyl-1H-pyrazol-4-yl)isoindole-5-carboxamide
PubChem CID71912689
Molecular FormulaC23H20N4O4
Molecular Weight416.44 g/mol
Exact Mass416.15
IUPAC Name1,3-dioxo-2-(oxolan-2-ylmethyl)-N-(5-phenyl-1H-pyrazol-4-yl)isoindole-5-carboxamide
SMILESO=C(Nc1cn[nH]c1-c1ccccc1)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O
InChIInChI=1S/C23H20N4O4/c28-21(25-19-12-24-26-20(19)14-5-2-1-3-6-14)15-8-9-17-18(11-15)23(30)27(22(17)29)13-16-7-4-10-31-16/h1-3,5-6,8-9,11-12,16H,4,7,10,13H2,(H,24,26)(H,25,28)
InChIKeyCSWUTMLAMAWHMZ-UHFFFAOYSA-N
XLogP3.10
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carbonyl]amino]benzoic acid
CID 1369615
N-(2-methylphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362773
2-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carbonyl]amino]benzoate
CID 6982548
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362324
N-(2-ethoxyphenyl)-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 1330274
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 55461242
1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylic acid
CID 789609
N-(3,5-dimethylphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 43002002
N-(2-cyclopropyl-1,3-dihydroisoindol-4-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 75450005
N-(1,3-benzothiazol-2-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17296175
N-(cyclobutylmethyl)-1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 38656070
N-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17361709

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-2-(oxolan-2-ylmethyl)-N-(5-phenyl-1H-pyrazol-4-yl)isoindole-5-carboxamide?
The IUPAC name of 1,3-dioxo-2-(oxolan-2-ylmethyl)-N-(5-phenyl-1H-pyrazol-4-yl)isoindole-5-carboxamide (CID 71912689) is 1,3-dioxo-2-(oxolan-2-ylmethyl)-N-(5-phenyl-1H-pyrazol-4-yl)isoindole-5-carboxamide.
What is the SMILES notation for 1,3-dioxo-2-(oxolan-2-ylmethyl)-N-(5-phenyl-1H-pyrazol-4-yl)isoindole-5-carboxamide?
The canonical SMILES for 1,3-dioxo-2-(oxolan-2-ylmethyl)-N-(5-phenyl-1H-pyrazol-4-yl)isoindole-5-carboxamide is O=C(Nc1cn[nH]c1-c1ccccc1)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O.
What is the InChIKey of 1,3-dioxo-2-(oxolan-2-ylmethyl)-N-(5-phenyl-1H-pyrazol-4-yl)isoindole-5-carboxamide?
The InChIKey is CSWUTMLAMAWHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4/c28-21(25-19-12-24-26-20(19)14-5-2-1-3-6-14)15-8-9-17-18(11-15)23(30)27(22(17)29)13-16-7-4-10-31-16/h1-3,5-6,8-9,11-12,16H,4,7,10,13H2,(H,24,26)(H,25,28).
What are the key properties of 1,3-dioxo-2-(oxolan-2-ylmethyl)-N-(5-phenyl-1H-pyrazol-4-yl)isoindole-5-carboxamide?
1,3-dioxo-2-(oxolan-2-ylmethyl)-N-(5-phenyl-1H-pyrazol-4-yl)isoindole-5-carboxamide has a molecular weight of 416.44 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-2-(oxolan-2-ylmethyl)-N-(5-phenyl-1H-pyrazol-4-yl)isoindole-5-carboxamide is sourced from PubChem (CID 71912689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).