4-(1,3-dioxoisoindol-2-yl)butyl 1-methylpyrazole-4-carboxylate

C17H17N3O4 — CID 16575759

IUPAC4-(1,3-dioxoisoindol-2-yl)butyl 1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)OCCCCN2C(=O)c3ccccc3C2=O)cn1
InChIInChI=1S/C17H17N3O4/c1-19-11-12(10-18-19)17(23)24-9-5-4-8-20-15(21)13-6-2-3-7-14(13)16(20)22/h2-3,6-7,10-11H,4-5,8-9H2,1H3
InChIKeyVCADPUOIONZHDT-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.65
Rot. Bonds6

About 4-(1,3-dioxoisoindol-2-yl)butyl 1-methylpyrazole-4-carboxylate

4-(1,3-dioxoisoindol-2-yl)butyl 1-methylpyrazole-4-carboxylate (PubChem CID 16575759) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)butyl 1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)butyl 1-methylpyrazole-4-carboxylate
PubChem CID16575759
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name4-(1,3-dioxoisoindol-2-yl)butyl 1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)OCCCCN2C(=O)c3ccccc3C2=O)cn1
InChIInChI=1S/C17H17N3O4/c1-19-11-12(10-18-19)17(23)24-9-5-4-8-20-15(21)13-6-2-3-7-14(13)16(20)22/h2-3,6-7,10-11H,4-5,8-9H2,1H3
InChIKeyVCADPUOIONZHDT-UHFFFAOYSA-N
XLogP1.65
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(1,3-dioxoisoindol-2-yl)butyl 1-methylpyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1,3-dioxoisoindol-2-yl)butyl 1-benzylpyrazole-4-carboxylate
CID 16575863
4-(1,3-dioxoisoindol-2-yl)butyl 6-methylpyridine-3-carboxylate
CID 18170136
3-(1,3-dioxoisoindol-2-yl)propyl 4-hydroxybenzoate
CID 31980780
3-(1,3-dioxoisoindol-2-yl)propyl 4-fluorobenzoate
CID 31981087
4-(1,3-dioxoisoindol-2-yl)butyl pyridine-2-carboxylate
CID 18074643
4-(1,3-dioxoisoindol-2-yl)butyl 4-(methylsulfamoyl)benzoate
CID 36707218
3-(4-fluorophenoxy)propyl 1-methylpyrazole-4-carboxylate
CID 55425736
3-(1,3-dioxoisoindol-2-yl)propyl 1-cyclopentylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 166205052
4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylbenzoate
CID 16523651
3-(1,3-dioxoisoindol-2-yl)propyl 4-nitrobenzoate
CID 31981429
4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylfuran-3-carboxylate
CID 16531504
4-(1,3-dioxoisoindol-2-yl)butyl 2-chloropyridine-3-carboxylate
CID 46790903

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butyl 1-methylpyrazole-4-carboxylate?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butyl 1-methylpyrazole-4-carboxylate (CID 16575759) is 4-(1,3-dioxoisoindol-2-yl)butyl 1-methylpyrazole-4-carboxylate.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)butyl 1-methylpyrazole-4-carboxylate?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)butyl 1-methylpyrazole-4-carboxylate is Cn1cc(C(=O)OCCCCN2C(=O)c3ccccc3C2=O)cn1.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)butyl 1-methylpyrazole-4-carboxylate?
The InChIKey is VCADPUOIONZHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-19-11-12(10-18-19)17(23)24-9-5-4-8-20-15(21)13-6-2-3-7-14(13)16(20)22/h2-3,6-7,10-11H,4-5,8-9H2,1H3.
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)butyl 1-methylpyrazole-4-carboxylate?
4-(1,3-dioxoisoindol-2-yl)butyl 1-methylpyrazole-4-carboxylate has a molecular weight of 327.34 g/mol, XLogP of 1.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)butyl 1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 16575759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).