2-(1,3-dioxoisoindol-2-yl)ethyl 1-phenylpyrazole-3-carboxylate

C20H15N3O4 — CID 51114637

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 1-phenylpyrazole-3-carboxylate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1ccn(-c2ccccc2)n1
InChIInChI=1S/C20H15N3O4/c24-18-15-8-4-5-9-16(15)19(25)22(18)12-13-27-20(26)17-10-11-23(21-17)14-6-2-1-3-7-14/h1-11H,12-13H2
InChIKeyUJZZBSRBVYCATJ-UHFFFAOYSA-N
MW361.36 g/mol
LogP2.33
Rot. Bonds5

About 2-(1,3-dioxoisoindol-2-yl)ethyl 1-phenylpyrazole-3-carboxylate

2-(1,3-dioxoisoindol-2-yl)ethyl 1-phenylpyrazole-3-carboxylate (PubChem CID 51114637) has the molecular formula C20H15N3O4 and a molecular weight of 361.36 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 1-phenylpyrazole-3-carboxylate
PubChem CID51114637
Molecular FormulaC20H15N3O4
Molecular Weight361.36 g/mol
Exact Mass361.11
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 1-phenylpyrazole-3-carboxylate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1ccn(-c2ccccc2)n1
InChIInChI=1S/C20H15N3O4/c24-18-15-8-4-5-9-16(15)19(25)22(18)12-13-27-20(26)17-10-11-23(21-17)14-6-2-1-3-7-14/h1-11H,12-13H2
InChIKeyUJZZBSRBVYCATJ-UHFFFAOYSA-N
XLogP2.33
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)ethyl 1-butyl-6-oxopyridazine-3-carboxylate
CID 30682303
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 2598527
2-(1,3-dioxoisoindol-2-yl)ethyl 2,3,4,5,6-pentamethylbenzoate
CID 7235473
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methylbenzoate
CID 2604663
4-(1,3-dioxoisoindol-2-yl)butyl pyridine-2-carboxylate
CID 18074643
2-(1,3-dioxoisoindol-2-yl)ethyl 2-phenoxybenzoate
CID 5145140
2-(1,3-dioxoisoindol-2-yl)ethyl 1H-pyrrole-2-carboxylate
CID 8543795
2-(1,3-dioxoisoindol-2-yl)ethyl 3,5-difluorobenzoate
CID 4545184
ethyl 1-phenylpyrazole-3-carboxylate;5-methylbenzene-1,3-dicarboxylic acid
CID 174407348
2-(1,3-dioxoisoindol-2-yl)ethyl 4-oxo-3H-phthalazine-1-carboxylate
CID 7503539
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275061
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 7632681

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 1-phenylpyrazole-3-carboxylate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 1-phenylpyrazole-3-carboxylate (CID 51114637) is 2-(1,3-dioxoisoindol-2-yl)ethyl 1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 1-phenylpyrazole-3-carboxylate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 1-phenylpyrazole-3-carboxylate is O=C(OCCN1C(=O)c2ccccc2C1=O)c1ccn(-c2ccccc2)n1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 1-phenylpyrazole-3-carboxylate?
The InChIKey is UJZZBSRBVYCATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O4/c24-18-15-8-4-5-9-16(15)19(25)22(18)12-13-27-20(26)17-10-11-23(21-17)14-6-2-1-3-7-14/h1-11H,12-13H2.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 1-phenylpyrazole-3-carboxylate?
2-(1,3-dioxoisoindol-2-yl)ethyl 1-phenylpyrazole-3-carboxylate has a molecular weight of 361.36 g/mol, XLogP of 2.33, 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 1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 51114637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).