2-(1,3-dioxoisoindol-2-yl)ethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate

C22H19N3O4 — CID 2126312

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCCN3C(=O)c4ccccc4C3=O)cc2)n1
InChIInChI=1S/C22H19N3O4/c1-14-13-15(2)25(23-14)17-9-7-16(8-10-17)22(28)29-12-11-24-20(26)18-5-3-4-6-19(18)21(24)27/h3-10,13H,11-12H2,1-2H3
InChIKeyOAWMSJWNFAHHON-UHFFFAOYSA-N
MW389.41 g/mol
LogP2.94
Rot. Bonds5

About 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate

2-(1,3-dioxoisoindol-2-yl)ethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 2126312) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID2126312
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCCN3C(=O)c4ccccc4C3=O)cc2)n1
InChIInChI=1S/C22H19N3O4/c1-14-13-15(2)25(23-14)17-9-7-16(8-10-17)22(28)29-12-11-24-20(26)18-5-3-4-6-19(18)21(24)27/h3-10,13H,11-12H2,1-2H3
InChIKeyOAWMSJWNFAHHON-UHFFFAOYSA-N
XLogP2.94
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 52.94
H-Bond Donors ≤ 50
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-(1,3-dioxoisoindol-2-yl)ethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate (CID 2126312) is 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate is Cc1cc(C)n(-c2ccc(C(=O)OCCN3C(=O)c4ccccc4C3=O)cc2)n1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is OAWMSJWNFAHHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4/c1-14-13-15(2)25(23-14)17-9-7-16(8-10-17)22(28)29-12-11-24-20(26)18-5-3-4-6-19(18)21(24)27/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 389.41 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 2126312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).