2-[2-hydroxy-3-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenyl]-5-methyl-2,3-dihydrofuran-4-carboxylic acid

C26H26N4O5 — CID 136510640

IUPAC2-[2-hydroxy-3-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenyl]-5-methyl-2,3-dihydrofuran-4-carboxylic acid
SMILESCC1=C(C(=O)O)CC(c2cccc(/N=N/c3c(C)[nH]n(-c4ccc5c(c4)CCCC5)c3=O)c2O)O1
InChIInChI=1S/C26H26N4O5/c1-14-23(25(32)30(29-14)18-11-10-16-6-3-4-7-17(16)12-18)28-27-21-9-5-8-19(24(21)31)22-13-20(26(33)34)15(2)35-22/h5,8-12,22,29,31H,3-4,6-7,13H2,1-2H3,(H,33,34)/b28-27+
InChIKeyNQBISFVNMOUQOK-BYYHNAKLSA-N
MW474.52 g/mol
LogP5.29
Rot. Bonds5

About 2-[2-hydroxy-3-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenyl]-5-methyl-2,3-dihydrofuran-4-carboxylic acid

2-[2-hydroxy-3-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenyl]-5-methyl-2,3-dihydrofuran-4-carboxylic acid (PubChem CID 136510640) has the molecular formula C26H26N4O5 and a molecular weight of 474.52 g/mol. Its IUPAC name is 2-[2-hydroxy-3-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenyl]-5-methyl-2,3-dihydrofuran-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-hydroxy-3-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenyl]-5-methyl-2,3-dihydrofuran-4-carboxylic acid
PubChem CID136510640
Molecular FormulaC26H26N4O5
Molecular Weight474.52 g/mol
Exact Mass474.19
IUPAC Name2-[2-hydroxy-3-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenyl]-5-methyl-2,3-dihydrofuran-4-carboxylic acid
SMILESCC1=C(C(=O)O)CC(c2cccc(/N=N/c3c(C)[nH]n(-c4ccc5c(c4)CCCC5)c3=O)c2O)O1
InChIInChI=1S/C26H26N4O5/c1-14-23(25(32)30(29-14)18-11-10-16-6-3-4-7-17(16)12-18)28-27-21-9-5-8-19(24(21)31)22-13-20(26(33)34)15(2)35-22/h5,8-12,22,29,31H,3-4,6-7,13H2,1-2H3,(H,33,34)/b28-27+
InChIKeyNQBISFVNMOUQOK-BYYHNAKLSA-N
XLogP5.29
TPSA129.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenyl]-5-methyl-2,3-dihydrofuran-4-carboxylic acid?
The IUPAC name of 2-[2-hydroxy-3-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenyl]-5-methyl-2,3-dihydrofuran-4-carboxylic acid (CID 136510640) is 2-[2-hydroxy-3-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenyl]-5-methyl-2,3-dihydrofuran-4-carboxylic acid.
What is the SMILES notation for 2-[2-hydroxy-3-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenyl]-5-methyl-2,3-dihydrofuran-4-carboxylic acid?
The canonical SMILES for 2-[2-hydroxy-3-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenyl]-5-methyl-2,3-dihydrofuran-4-carboxylic acid is CC1=C(C(=O)O)CC(c2cccc(/N=N/c3c(C)[nH]n(-c4ccc5c(c4)CCCC5)c3=O)c2O)O1.
What is the InChIKey of 2-[2-hydroxy-3-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenyl]-5-methyl-2,3-dihydrofuran-4-carboxylic acid?
The InChIKey is NQBISFVNMOUQOK-BYYHNAKLSA-N. The full InChI is InChI=1S/C26H26N4O5/c1-14-23(25(32)30(29-14)18-11-10-16-6-3-4-7-17(16)12-18)28-27-21-9-5-8-19(24(21)31)22-13-20(26(33)34)15(2)35-22/h5,8-12,22,29,31H,3-4,6-7,13H2,1-2H3,(H,33,34)/b28-27+.
What are the key properties of 2-[2-hydroxy-3-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenyl]-5-methyl-2,3-dihydrofuran-4-carboxylic acid?
2-[2-hydroxy-3-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenyl]-5-methyl-2,3-dihydrofuran-4-carboxylic acid has a molecular weight of 474.52 g/mol, XLogP of 5.29, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenyl]-5-methyl-2,3-dihydrofuran-4-carboxylic acid is sourced from PubChem (CID 136510640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).