[2-(2-methylpropyl)-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinolin-4-yl] hydrogen carbonate

C17H19N3O4 — CID 130273202

IUPAC[2-(2-methylpropyl)-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinolin-4-yl] hydrogen carbonate
SMILESCC(C)CN1C(=O)c2ccccc2C(OC(=O)O)C1c1cn[nH]c1
InChIInChI=1S/C17H19N3O4/c1-10(2)9-20-14(11-7-18-19-8-11)15(24-17(22)23)12-5-3-4-6-13(12)16(20)21/h3-8,10,14-15H,9H2,1-2H3,(H,18,19)(H,22,23)
InChIKeyZLWIGXPDBNMCCD-UHFFFAOYSA-N
MW329.36 g/mol
LogP3.00
Rot. Bonds4

About [2-(2-methylpropyl)-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinolin-4-yl] hydrogen carbonate

[2-(2-methylpropyl)-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinolin-4-yl] hydrogen carbonate (PubChem CID 130273202) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is [2-(2-methylpropyl)-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinolin-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[2-(2-methylpropyl)-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinolin-4-yl] hydrogen carbonate
PubChem CID130273202
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name[2-(2-methylpropyl)-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinolin-4-yl] hydrogen carbonate
SMILESCC(C)CN1C(=O)c2ccccc2C(OC(=O)O)C1c1cn[nH]c1
InChIInChI=1S/C17H19N3O4/c1-10(2)9-20-14(11-7-18-19-8-11)15(24-17(22)23)12-5-3-4-6-13(12)16(20)21/h3-8,10,14-15H,9H2,1-2H3,(H,18,19)(H,22,23)
InChIKeyZLWIGXPDBNMCCD-UHFFFAOYSA-N
XLogP3.00
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropyl)-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinolin-4-yl] hydrogen carbonate?
The IUPAC name of [2-(2-methylpropyl)-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinolin-4-yl] hydrogen carbonate (CID 130273202) is [2-(2-methylpropyl)-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinolin-4-yl] hydrogen carbonate.
What is the SMILES notation for [2-(2-methylpropyl)-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinolin-4-yl] hydrogen carbonate?
The canonical SMILES for [2-(2-methylpropyl)-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinolin-4-yl] hydrogen carbonate is CC(C)CN1C(=O)c2ccccc2C(OC(=O)O)C1c1cn[nH]c1.
What is the InChIKey of [2-(2-methylpropyl)-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinolin-4-yl] hydrogen carbonate?
The InChIKey is ZLWIGXPDBNMCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-10(2)9-20-14(11-7-18-19-8-11)15(24-17(22)23)12-5-3-4-6-13(12)16(20)21/h3-8,10,14-15H,9H2,1-2H3,(H,18,19)(H,22,23).
What are the key properties of [2-(2-methylpropyl)-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinolin-4-yl] hydrogen carbonate?
[2-(2-methylpropyl)-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinolin-4-yl] hydrogen carbonate has a molecular weight of 329.36 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropyl)-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinolin-4-yl] hydrogen carbonate is sourced from PubChem (CID 130273202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).