2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-dioxoisoindole-5-carboxylic acid

C20H15N3O5 — CID 1087337

IUPAC2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESCc1c(N2C(=O)c3ccc(C(=O)O)cc3C2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H15N3O5/c1-11-16(19(26)23(21(11)2)13-6-4-3-5-7-13)22-17(24)14-9-8-12(20(27)28)10-15(14)18(22)25/h3-10H,1-2H3,(H,27,28)
InChIKeyZFYSDSINNOLWGO-UHFFFAOYSA-N
MW377.36 g/mol
LogP1.98
Rot. Bonds3

About 2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-dioxoisoindole-5-carboxylic acid

2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 1087337) has the molecular formula C20H15N3O5 and a molecular weight of 377.36 g/mol. Its IUPAC name is 2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID1087337
Molecular FormulaC20H15N3O5
Molecular Weight377.36 g/mol
Exact Mass377.10
IUPAC Name2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESCc1c(N2C(=O)c3ccc(C(=O)O)cc3C2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H15N3O5/c1-11-16(19(26)23(21(11)2)13-6-4-3-5-7-13)22-17(24)14-9-8-12(20(27)28)10-15(14)18(22)25/h3-10H,1-2H3,(H,27,28)
InChIKeyZFYSDSINNOLWGO-UHFFFAOYSA-N
XLogP1.98
TPSA101.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-dioxoisoindole-5-carboxylic acid (CID 1087337) is 2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-dioxoisoindole-5-carboxylic acid is Cc1c(N2C(=O)c3ccc(C(=O)O)cc3C2=O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is ZFYSDSINNOLWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O5/c1-11-16(19(26)23(21(11)2)13-6-4-3-5-7-13)22-17(24)14-9-8-12(20(27)28)10-15(14)18(22)25/h3-10H,1-2H3,(H,27,28).
What are the key properties of 2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-dioxoisoindole-5-carboxylic acid?
2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 377.36 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 1087337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).