[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-methyl-1-benzofuran-2-carboxylate

C18H19N3O4 — CID 7625091

IUPAC[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)Nc2ccnn2C(C)C)oc2ccccc12
InChIInChI=1S/C18H19N3O4/c1-11(2)21-15(8-9-19-21)20-16(22)10-24-18(23)17-12(3)13-6-4-5-7-14(13)25-17/h4-9,11H,10H2,1-3H3,(H,20,22)
InChIKeyNBTBSKOWXUINBX-UHFFFAOYSA-N
MW341.37 g/mol
LogP3.31
Rot. Bonds5

About [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-methyl-1-benzofuran-2-carboxylate

[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 7625091) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-methyl-1-benzofuran-2-carboxylate
PubChem CID7625091
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)Nc2ccnn2C(C)C)oc2ccccc12
InChIInChI=1S/C18H19N3O4/c1-11(2)21-15(8-9-19-21)20-16(22)10-24-18(23)17-12(3)13-6-4-5-7-14(13)25-17/h4-9,11H,10H2,1-3H3,(H,20,22)
InChIKeyNBTBSKOWXUINBX-UHFFFAOYSA-N
XLogP3.31
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7624847
[2-(methylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2410420
[2-(2-methylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2653255
[2-(butan-2-ylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 18074975
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 2-methylsulfonylbenzoate
CID 18083220
[2-(4-butan-2-ylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 3608842
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-phenylfuran-2-carboxylate
CID 16619917
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] quinoline-2-carboxylate
CID 7813108
[2-(3-acetamidoanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7239225
[2-(2-methylsulfonylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 8739001
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 16506341
[2-oxo-2-(propylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2666973

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-methyl-1-benzofuran-2-carboxylate (CID 7625091) is [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OCC(=O)Nc2ccnn2C(C)C)oc2ccccc12.
What is the InChIKey of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is NBTBSKOWXUINBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-11(2)21-15(8-9-19-21)20-16(22)10-24-18(23)17-12(3)13-6-4-5-7-14(13)25-17/h4-9,11H,10H2,1-3H3,(H,20,22).
What are the key properties of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-methyl-1-benzofuran-2-carboxylate?
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 341.37 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7625091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).