3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]benzoic acid

C26H21FN4O4 — CID 135937914

IUPAC3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]benzoic acid
SMILESCc1[nH]n(-c2ccc3c(c2)CCC3)c(=O)c1/N=N/c1cc(F)cc(-c2cccc(C(=O)O)c2)c1O
InChIInChI=1S/C26H21FN4O4/c1-14-23(25(33)31(30-14)20-9-8-15-4-2-5-16(15)11-20)29-28-22-13-19(27)12-21(24(22)32)17-6-3-7-18(10-17)26(34)35/h3,6-13,30,32H,2,4-5H2,1H3,(H,34,35)/b29-28+
InChIKeyLWUZKDAISJLUHT-ZQHSETAFSA-N
MW472.48 g/mol
LogP5.59
Rot. Bonds5

About 3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]benzoic acid

3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]benzoic acid (PubChem CID 135937914) has the molecular formula C26H21FN4O4 and a molecular weight of 472.48 g/mol. Its IUPAC name is 3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]benzoic acid
PubChem CID135937914
Molecular FormulaC26H21FN4O4
Molecular Weight472.48 g/mol
Exact Mass472.15
IUPAC Name3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]benzoic acid
SMILESCc1[nH]n(-c2ccc3c(c2)CCC3)c(=O)c1/N=N/c1cc(F)cc(-c2cccc(C(=O)O)c2)c1O
InChIInChI=1S/C26H21FN4O4/c1-14-23(25(33)31(30-14)20-9-8-15-4-2-5-16(15)11-20)29-28-22-13-19(27)12-21(24(22)32)17-6-3-7-18(10-17)26(34)35/h3,6-13,30,32H,2,4-5H2,1H3,(H,34,35)/b29-28+
InChIKeyLWUZKDAISJLUHT-ZQHSETAFSA-N
XLogP5.59
TPSA120.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.48
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]benzoic acid?
The IUPAC name of 3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]benzoic acid (CID 135937914) is 3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]benzoic acid.
What is the SMILES notation for 3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]benzoic acid?
The canonical SMILES for 3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]benzoic acid is Cc1[nH]n(-c2ccc3c(c2)CCC3)c(=O)c1/N=N/c1cc(F)cc(-c2cccc(C(=O)O)c2)c1O.
What is the InChIKey of 3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]benzoic acid?
The InChIKey is LWUZKDAISJLUHT-ZQHSETAFSA-N. The full InChI is InChI=1S/C26H21FN4O4/c1-14-23(25(33)31(30-14)20-9-8-15-4-2-5-16(15)11-20)29-28-22-13-19(27)12-21(24(22)32)17-6-3-7-18(10-17)26(34)35/h3,6-13,30,32H,2,4-5H2,1H3,(H,34,35)/b29-28+.
What are the key properties of 3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]benzoic acid?
3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]benzoic acid has a molecular weight of 472.48 g/mol, XLogP of 5.59, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]benzoic acid is sourced from PubChem (CID 135937914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).