2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)isoindole-1,3-dione

C18H13N3O3 — CID 4556068

IUPAC2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)isoindole-1,3-dione
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H13N3O3/c1-11-15(18(24)21(19-11)12-7-3-2-4-8-12)20-16(22)13-9-5-6-10-14(13)17(20)23/h2-10,19H,1H3
InChIKeyDPKGLGZLKQRAIO-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.27
Rot. Bonds2

About 2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)isoindole-1,3-dione

2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)isoindole-1,3-dione (PubChem CID 4556068) has the molecular formula C18H13N3O3 and a molecular weight of 319.32 g/mol. Its IUPAC name is 2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)isoindole-1,3-dione
PubChem CID4556068
Molecular FormulaC18H13N3O3
Molecular Weight319.32 g/mol
Exact Mass319.10
IUPAC Name2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)isoindole-1,3-dione
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H13N3O3/c1-11-15(18(24)21(19-11)12-7-3-2-4-8-12)20-16(22)13-9-5-6-10-14(13)17(20)23/h2-10,19H,1H3
InChIKeyDPKGLGZLKQRAIO-UHFFFAOYSA-N
XLogP2.27
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-4-[1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethyl]-2-phenyl-1H-pyrazol-3-one
CID 147475036
5-methyl-4-[2-methyl-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propyl]-2-phenyl-1H-pyrazol-3-one
CID 11475141
4,5-dimethyl-2-phenyl-1H-pyridazine-3,6-dione
CID 59448125
5-methyl-2-phenyl-4-(2-sulfanylethyl)-1H-pyrazol-3-one
CID 91083231
3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1-(4-methylphenyl)-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
CID 3572655
4-benzyl-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 69343421
tris(4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one);gadolinium
CID 158131704
5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-sulfonoperoxoic acid
CID 91018201
methanamine;2-phenylisoindole-1,3-dione;propane
CID 171823860
4-(indol-3-ylidenemethyl)-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 723084
5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-phenylphenyl)methyl]-2-phenyl-1H-pyrazol-3-one
CID 57384994
2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propane-2-sulfonic acid
CID 156786601

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)isoindole-1,3-dione?
The IUPAC name of 2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)isoindole-1,3-dione (CID 4556068) is 2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)isoindole-1,3-dione is Cc1[nH]n(-c2ccccc2)c(=O)c1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)isoindole-1,3-dione?
The InChIKey is DPKGLGZLKQRAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3/c1-11-15(18(24)21(19-11)12-7-3-2-4-8-12)20-16(22)13-9-5-6-10-14(13)17(20)23/h2-10,19H,1H3.
What are the key properties of 2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)isoindole-1,3-dione?
2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)isoindole-1,3-dione has a molecular weight of 319.32 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)isoindole-1,3-dione is sourced from PubChem (CID 4556068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).