3-[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 136510629

IUPAC3-[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(C2C=C(C(=O)O)OC2)c1O
InChIInChI=1S/C24H22N4O5/c1-13-21(23(30)28(27-13)17-9-8-14-4-2-5-15(14)10-17)26-25-19-7-3-6-18(22(19)29)16-11-20(24(31)32)33-12-16/h3,6-11,16,27,29H,2,4-5,12H2,1H3,(H,31,32)/b26-25+
InChIKeyVOPZBGIRYSGIQQ-OCEACIFDSA-N
MW446.46 g/mol
LogP4.17
Rot. Bonds5

About 3-[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

3-[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 136510629) has the molecular formula C24H22N4O5 and a molecular weight of 446.46 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]-2-hydroxyphenyl]-2,3-dihydrofuran-5-carboxylic acid.

Molecular Properties

Compound Name3-[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 CID136510629
Molecular FormulaC24H22N4O5
Molecular Weight446.46 g/mol
Exact Mass446.16
IUPAC Name3-[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(C2C=C(C(=O)O)OC2)c1O
InChIInChI=1S/C24H22N4O5/c1-13-21(23(30)28(27-13)17-9-8-14-4-2-5-15(14)10-17)26-25-19-7-3-6-18(22(19)29)16-11-20(24(31)32)33-12-16/h3,6-11,16,27,29H,2,4-5,12H2,1H3,(H,31,32)/b26-25+
InChIKeyVOPZBGIRYSGIQQ-OCEACIFDSA-N
XLogP4.17
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 ≤ 54.17
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-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
4-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-2H-pyrrole-2-carboxylic acid
CID 136006494
ethyl 3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]cyclohexane-1-carboxylate
CID 136063529
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
ethyl 2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]piperidin-1-yl]acetate
CID 136398580
3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]cyclopentane-1-carboxylic acid
CID 136398583

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]-2-hydroxyphenyl]-2,3-dihydrofuran-5-carboxylic acid?
The IUPAC name of 3-[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 136510629) is 3-[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 3-[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 3-[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(C2C=C(C(=O)O)OC2)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]-2-hydroxyphenyl]-2,3-dihydrofuran-5-carboxylic acid?
The InChIKey is VOPZBGIRYSGIQQ-OCEACIFDSA-N. The full InChI is InChI=1S/C24H22N4O5/c1-13-21(23(30)28(27-13)17-9-8-14-4-2-5-15(14)10-17)26-25-19-7-3-6-18(22(19)29)16-11-20(24(31)32)33-12-16/h3,6-11,16,27,29H,2,4-5,12H2,1H3,(H,31,32)/b26-25+.
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]-2-hydroxyphenyl]-2,3-dihydrofuran-5-carboxylic acid?
3-[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 4.17, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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]-2-hydroxyphenyl]-2,3-dihydrofuran-5-carboxylic acid is sourced from PubChem (CID 136510629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).