methyl 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-carboxylate

C25H24N4O5 — CID 136510627

IUPACmethyl 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-carboxylate
SMILESCOC(=O)C1=CCC(c2cccc(/N=N/c3c(C)[nH]n(-c4ccc5c(c4)CCC5)c3=O)c2O)O1
InChIInChI=1S/C25H24N4O5/c1-14-22(24(31)29(28-14)17-10-9-15-5-3-6-16(15)13-17)27-26-19-8-4-7-18(23(19)30)20-11-12-21(34-20)25(32)33-2/h4,7-10,12-13,20,28,30H,3,5-6,11H2,1-2H3/b27-26+
InChIKeyTZXVGIKMMDMDBW-CYYJNZCTSA-N
MW460.49 g/mol
LogP4.60
Rot. Bonds5

About methyl 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-carboxylate

methyl 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-carboxylate (PubChem CID 136510627) has the molecular formula C25H24N4O5 and a molecular weight of 460.49 g/mol. Its IUPAC name is methyl 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-carboxylate.

Molecular Properties

Compound Namemethyl 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-carboxylate
PubChem CID136510627
Molecular FormulaC25H24N4O5
Molecular Weight460.49 g/mol
Exact Mass460.17
IUPAC Namemethyl 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-carboxylate
SMILESCOC(=O)C1=CCC(c2cccc(/N=N/c3c(C)[nH]n(-c4ccc5c(c4)CCC5)c3=O)c2O)O1
InChIInChI=1S/C25H24N4O5/c1-14-22(24(31)29(28-14)17-10-9-15-5-3-6-16(15)13-17)27-26-19-8-4-7-18(23(19)30)20-11-12-21(34-20)25(32)33-2/h4,7-10,12-13,20,28,30H,3,5-6,11H2,1-2H3/b27-26+
InChIKeyTZXVGIKMMDMDBW-CYYJNZCTSA-N
XLogP4.60
TPSA118.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 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-carboxylate with MolForge

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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
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
3-[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 136487818
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 methyl 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-carboxylate?
The IUPAC name of methyl 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-carboxylate (CID 136510627) is methyl 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-carboxylate.
What is the SMILES notation for methyl 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-carboxylate?
The canonical SMILES for methyl 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-carboxylate is COC(=O)C1=CCC(c2cccc(/N=N/c3c(C)[nH]n(-c4ccc5c(c4)CCC5)c3=O)c2O)O1.
What is the InChIKey of methyl 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-carboxylate?
The InChIKey is TZXVGIKMMDMDBW-CYYJNZCTSA-N. The full InChI is InChI=1S/C25H24N4O5/c1-14-22(24(31)29(28-14)17-10-9-15-5-3-6-16(15)13-17)27-26-19-8-4-7-18(23(19)30)20-11-12-21(34-20)25(32)33-2/h4,7-10,12-13,20,28,30H,3,5-6,11H2,1-2H3/b27-26+.
What are the key properties of methyl 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-carboxylate?
methyl 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-carboxylate has a molecular weight of 460.49 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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-carboxylate is sourced from PubChem (CID 136510627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).