2-(1-butyl-3-oxo-1H-2-benzofuran-5-yl)-5-(2-hydroxyphenyl)-4H-pyrazol-3-one

C21H20N2O4 — CID 177380287

IUPAC2-(1-butyl-3-oxo-1H-2-benzofuran-5-yl)-5-(2-hydroxyphenyl)-4H-pyrazol-3-one
SMILESCCCCC1OC(=O)c2cc(N3N=C(c4ccccc4O)CC3=O)ccc21
InChIInChI=1S/C21H20N2O4/c1-2-3-8-19-14-10-9-13(11-16(14)21(26)27-19)23-20(25)12-17(22-23)15-6-4-5-7-18(15)24/h4-7,9-11,19,24H,2-3,8,12H2,1H3
InChIKeyUCBAHRRWMGFRGR-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.93
Rot. Bonds5

About 2-(1-butyl-3-oxo-1H-2-benzofuran-5-yl)-5-(2-hydroxyphenyl)-4H-pyrazol-3-one

2-(1-butyl-3-oxo-1H-2-benzofuran-5-yl)-5-(2-hydroxyphenyl)-4H-pyrazol-3-one (PubChem CID 177380287) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 2-(1-butyl-3-oxo-1H-2-benzofuran-5-yl)-5-(2-hydroxyphenyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1-butyl-3-oxo-1H-2-benzofuran-5-yl)-5-(2-hydroxyphenyl)-4H-pyrazol-3-one
PubChem CID177380287
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name2-(1-butyl-3-oxo-1H-2-benzofuran-5-yl)-5-(2-hydroxyphenyl)-4H-pyrazol-3-one
SMILESCCCCC1OC(=O)c2cc(N3N=C(c4ccccc4O)CC3=O)ccc21
InChIInChI=1S/C21H20N2O4/c1-2-3-8-19-14-10-9-13(11-16(14)21(26)27-19)23-20(25)12-17(22-23)15-6-4-5-7-18(15)24/h4-7,9-11,19,24H,2-3,8,12H2,1H3
InChIKeyUCBAHRRWMGFRGR-UHFFFAOYSA-N
XLogP3.93
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-butyl-3-oxo-1H-2-benzofuran-5-yl)-5-(2-hydroxyphenyl)-4H-pyrazol-3-one?
The IUPAC name of 2-(1-butyl-3-oxo-1H-2-benzofuran-5-yl)-5-(2-hydroxyphenyl)-4H-pyrazol-3-one (CID 177380287) is 2-(1-butyl-3-oxo-1H-2-benzofuran-5-yl)-5-(2-hydroxyphenyl)-4H-pyrazol-3-one.
What is the SMILES notation for 2-(1-butyl-3-oxo-1H-2-benzofuran-5-yl)-5-(2-hydroxyphenyl)-4H-pyrazol-3-one?
The canonical SMILES for 2-(1-butyl-3-oxo-1H-2-benzofuran-5-yl)-5-(2-hydroxyphenyl)-4H-pyrazol-3-one is CCCCC1OC(=O)c2cc(N3N=C(c4ccccc4O)CC3=O)ccc21.
What is the InChIKey of 2-(1-butyl-3-oxo-1H-2-benzofuran-5-yl)-5-(2-hydroxyphenyl)-4H-pyrazol-3-one?
The InChIKey is UCBAHRRWMGFRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-2-3-8-19-14-10-9-13(11-16(14)21(26)27-19)23-20(25)12-17(22-23)15-6-4-5-7-18(15)24/h4-7,9-11,19,24H,2-3,8,12H2,1H3.
What are the key properties of 2-(1-butyl-3-oxo-1H-2-benzofuran-5-yl)-5-(2-hydroxyphenyl)-4H-pyrazol-3-one?
2-(1-butyl-3-oxo-1H-2-benzofuran-5-yl)-5-(2-hydroxyphenyl)-4H-pyrazol-3-one has a molecular weight of 364.40 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butyl-3-oxo-1H-2-benzofuran-5-yl)-5-(2-hydroxyphenyl)-4H-pyrazol-3-one is sourced from PubChem (CID 177380287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).