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

C23H21N3O4 — CID 16575863

IUPAC4-(1,3-dioxoisoindol-2-yl)butyl 1-benzylpyrazole-4-carboxylate
SMILESO=C(OCCCCN1C(=O)c2ccccc2C1=O)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C23H21N3O4/c27-21-19-10-4-5-11-20(19)22(28)26(21)12-6-7-13-30-23(29)18-14-24-25(16-18)15-17-8-2-1-3-9-17/h1-5,8-11,14,16H,6-7,12-13,15H2
InChIKeyYJJFHPUKUWUJIE-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.16
Rot. Bonds8

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

4-(1,3-dioxoisoindol-2-yl)butyl 1-benzylpyrazole-4-carboxylate (PubChem CID 16575863) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)butyl 1-benzylpyrazole-4-carboxylate.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)butyl 1-benzylpyrazole-4-carboxylate
PubChem CID16575863
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name4-(1,3-dioxoisoindol-2-yl)butyl 1-benzylpyrazole-4-carboxylate
SMILESO=C(OCCCCN1C(=O)c2ccccc2C1=O)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C23H21N3O4/c27-21-19-10-4-5-11-20(19)22(28)26(21)12-6-7-13-30-23(29)18-14-24-25(16-18)15-17-8-2-1-3-9-17/h1-5,8-11,14,16H,6-7,12-13,15H2
InChIKeyYJJFHPUKUWUJIE-UHFFFAOYSA-N
XLogP3.16
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.16
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'}

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Related Compounds

4-(1,3-dioxoisoindol-2-yl)butyl 1-methylpyrazole-4-carboxylate
CID 16575759
3-(1,3-dioxoisoindol-2-yl)propyl 4-hydroxybenzoate
CID 31980780
4-(1,3-dioxoisoindol-2-yl)butyl 6-methylpyridine-3-carboxylate
CID 18170136
3-(1,3-dioxoisoindol-2-yl)propyl 4-fluorobenzoate
CID 31981087
4-(1,3-dioxoisoindol-2-yl)butyl pyridine-2-carboxylate
CID 18074643
1-benzylpyrazole-4-carbohydrazide
CID 83386286
benzyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 33494359
4-(1,3-dioxoisoindol-2-yl)butyl 2-chloropyridine-3-carboxylate
CID 46790903
2-(4-methyl-1,3-thiazol-5-yl)ethyl 1-benzylpyrazole-4-carboxylate
CID 134044519
(2-oxocyclohexyl) 1-benzylpyrazole-4-carboxylate
CID 42895011
4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid
CID 58081217
3-(1,3-dioxoisoindol-2-yl)propyl 4-nitrobenzoate
CID 31981429

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butyl 1-benzylpyrazole-4-carboxylate?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butyl 1-benzylpyrazole-4-carboxylate (CID 16575863) is 4-(1,3-dioxoisoindol-2-yl)butyl 1-benzylpyrazole-4-carboxylate.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)butyl 1-benzylpyrazole-4-carboxylate?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)butyl 1-benzylpyrazole-4-carboxylate is O=C(OCCCCN1C(=O)c2ccccc2C1=O)c1cnn(Cc2ccccc2)c1.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)butyl 1-benzylpyrazole-4-carboxylate?
The InChIKey is YJJFHPUKUWUJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c27-21-19-10-4-5-11-20(19)22(28)26(21)12-6-7-13-30-23(29)18-14-24-25(16-18)15-17-8-2-1-3-9-17/h1-5,8-11,14,16H,6-7,12-13,15H2.
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)butyl 1-benzylpyrazole-4-carboxylate?
4-(1,3-dioxoisoindol-2-yl)butyl 1-benzylpyrazole-4-carboxylate has a molecular weight of 403.44 g/mol, XLogP of 3.16, 8 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-benzylpyrazole-4-carboxylate is sourced from PubChem (CID 16575863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).