methyl 2-[5-(1-methylpyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]butanoate

C17H19N3O3 — CID 170060447

IUPACmethyl 2-[5-(1-methylpyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]butanoate
SMILESCCC(C(=O)OC)N1Cc2ccc(-c3ccn(C)n3)cc2C1=O
InChIInChI=1S/C17H19N3O3/c1-4-15(17(22)23-3)20-10-12-6-5-11(9-13(12)16(20)21)14-7-8-19(2)18-14/h5-9,15H,4,10H2,1-3H3
InChIKeyWGFDXGGKFFLLAJ-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.99
Rot. Bonds4

About methyl 2-[5-(1-methylpyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]butanoate

methyl 2-[5-(1-methylpyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]butanoate (PubChem CID 170060447) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is methyl 2-[5-(1-methylpyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 2-[5-(1-methylpyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]butanoate
PubChem CID170060447
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Namemethyl 2-[5-(1-methylpyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]butanoate
SMILESCCC(C(=O)OC)N1Cc2ccc(-c3ccn(C)n3)cc2C1=O
InChIInChI=1S/C17H19N3O3/c1-4-15(17(22)23-3)20-10-12-6-5-11(9-13(12)16(20)21)14-7-8-19(2)18-14/h5-9,15H,4,10H2,1-3H3
InChIKeyWGFDXGGKFFLLAJ-UHFFFAOYSA-N
XLogP1.99
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(1-methylpyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]butanoate?
The IUPAC name of methyl 2-[5-(1-methylpyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]butanoate (CID 170060447) is methyl 2-[5-(1-methylpyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]butanoate.
What is the SMILES notation for methyl 2-[5-(1-methylpyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]butanoate?
The canonical SMILES for methyl 2-[5-(1-methylpyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]butanoate is CCC(C(=O)OC)N1Cc2ccc(-c3ccn(C)n3)cc2C1=O.
What is the InChIKey of methyl 2-[5-(1-methylpyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]butanoate?
The InChIKey is WGFDXGGKFFLLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-4-15(17(22)23-3)20-10-12-6-5-11(9-13(12)16(20)21)14-7-8-19(2)18-14/h5-9,15H,4,10H2,1-3H3.
What are the key properties of methyl 2-[5-(1-methylpyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]butanoate?
methyl 2-[5-(1-methylpyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]butanoate has a molecular weight of 313.36 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(1-methylpyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]butanoate is sourced from PubChem (CID 170060447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).