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

C24H22N4O5 — CID 136510637

IUPAC2-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-2,3-dihydrofuran-5-carboxylic acid
SMILESCc1[nH]n(-c2ccc3c(c2)CCC3)c(=O)c1/N=N/c1cccc(C2CC=C(C(=O)O)O2)c1O
InChIInChI=1S/C24H22N4O5/c1-13-21(23(30)28(27-13)16-9-8-14-4-2-5-15(14)12-16)26-25-18-7-3-6-17(22(18)29)19-10-11-20(33-19)24(31)32/h3,6-9,11-12,19,27,29H,2,4-5,10H2,1H3,(H,31,32)/b26-25+
InChIKeyHKCFVCVWGKCXTG-OCEACIFDSA-N
MW446.46 g/mol
LogP4.51
Rot. Bonds5

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

2-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-2,3-dihydrofuran-5-carboxylic acid (PubChem CID 136510637) has the molecular formula C24H22N4O5 and a molecular weight of 446.46 g/mol. Its IUPAC name is 2-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-2,3-dihydrofuran-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-2,3-dihydrofuran-5-carboxylic acid
PubChem CID136510637
Molecular FormulaC24H22N4O5
Molecular Weight446.46 g/mol
Exact Mass446.16
IUPAC Name2-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-2,3-dihydrofuran-5-carboxylic acid
SMILESCc1[nH]n(-c2ccc3c(c2)CCC3)c(=O)c1/N=N/c1cccc(C2CC=C(C(=O)O)O2)c1O
InChIInChI=1S/C24H22N4O5/c1-13-21(23(30)28(27-13)16-9-8-14-4-2-5-15(14)12-16)26-25-18-7-3-6-17(22(18)29)19-10-11-20(33-19)24(31)32/h3,6-9,11-12,19,27,29H,2,4-5,10H2,1H3,(H,31,32)/b26-25+
InChIKeyHKCFVCVWGKCXTG-OCEACIFDSA-N
XLogP4.51
TPSA129.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 54.51
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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Related Compounds

2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxy-5-methylphenyl]phenyl]-2-methoxyacetic acid
CID 135505685
2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenoxy]propanoic acid
CID 135508133
2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenoxy]acetic acid
CID 135513037
5-[3-[[2-(3,3-dimethyl-1,2-dihydroinden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]cyclohexa-1,5-diene-1-carboxylic acid
CID 136006483
2-[2-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-(2-hydroxyphenyl)phenoxy]acetic acid
CID 136335430
2-[2-hydroxy-3-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenyl]-2,3-dihydrofuran-5-carboxylic acid
CID 136339659
3-[2-hydroxy-3-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenyl]-2,3-dihydrofuran-5-carboxylic acid
CID 136339660
methyl 3-[2-hydroxy-3-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenyl]-2,3-dihydrofuran-5-carboxylate
CID 136339661
2-[[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]methoxy]acetic acid
CID 136379978
2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]-2-methoxyacetic acid
CID 136379979
2-[2-hydroxy-3-[[5-methyl-3-oxo-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)-1H-pyrazol-4-yl]diazenyl]phenyl]-2,3-dihydrofuran-5-carboxylic acid
CID 136510623
2-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-2,3-dihydrothiophene-5-carboxylic acid
CID 136510626

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-2,3-dihydrofuran-5-carboxylic acid?
The IUPAC name of 2-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-2,3-dihydrofuran-5-carboxylic acid (CID 136510637) is 2-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-2,3-dihydrofuran-5-carboxylic acid.
What is the SMILES notation for 2-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-2,3-dihydrofuran-5-carboxylic acid?
The canonical SMILES for 2-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-2,3-dihydrofuran-5-carboxylic acid is Cc1[nH]n(-c2ccc3c(c2)CCC3)c(=O)c1/N=N/c1cccc(C2CC=C(C(=O)O)O2)c1O.
What is the InChIKey of 2-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-2,3-dihydrofuran-5-carboxylic acid?
The InChIKey is HKCFVCVWGKCXTG-OCEACIFDSA-N. The full InChI is InChI=1S/C24H22N4O5/c1-13-21(23(30)28(27-13)16-9-8-14-4-2-5-15(14)12-16)26-25-18-7-3-6-17(22(18)29)19-10-11-20(33-19)24(31)32/h3,6-9,11-12,19,27,29H,2,4-5,10H2,1H3,(H,31,32)/b26-25+.
What are the key properties of 2-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-2,3-dihydrofuran-5-carboxylic acid?
2-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-2,3-dihydrofuran-5-carboxylic acid has a molecular weight of 446.46 g/mol, XLogP of 4.51, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-2,3-dihydrofuran-5-carboxylic acid is sourced from PubChem (CID 136510637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).