4-[[3-[2-[2-(aminomethyl)phenyl]ethyl]-2-hydroxyphenyl]diazenyl]-2-(4-hydroxybutyl)-5-methyl-1H-pyrazol-3-one

C23H29N5O3 — CID 175285402

IUPAC4-[[3-[2-[2-(aminomethyl)phenyl]ethyl]-2-hydroxyphenyl]diazenyl]-2-(4-hydroxybutyl)-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(CCCCO)c(=O)c1/N=N/c1cccc(CCc2ccccc2CN)c1O
InChIInChI=1S/C23H29N5O3/c1-16-21(23(31)28(27-16)13-4-5-14-29)26-25-20-10-6-9-18(22(20)30)12-11-17-7-2-3-8-19(17)15-24/h2-3,6-10,27,29-30H,4-5,11-15,24H2,1H3/b26-25+
InChIKeyHYLDOEIDQKIJNY-OCEACIFDSA-N
MW423.52 g/mol
LogP3.62
Rot. Bonds10

About 4-[[3-[2-[2-(aminomethyl)phenyl]ethyl]-2-hydroxyphenyl]diazenyl]-2-(4-hydroxybutyl)-5-methyl-1H-pyrazol-3-one

4-[[3-[2-[2-(aminomethyl)phenyl]ethyl]-2-hydroxyphenyl]diazenyl]-2-(4-hydroxybutyl)-5-methyl-1H-pyrazol-3-one (PubChem CID 175285402) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is 4-[[3-[2-[2-(aminomethyl)phenyl]ethyl]-2-hydroxyphenyl]diazenyl]-2-(4-hydroxybutyl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[[3-[2-[2-(aminomethyl)phenyl]ethyl]-2-hydroxyphenyl]diazenyl]-2-(4-hydroxybutyl)-5-methyl-1H-pyrazol-3-one
PubChem CID175285402
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name4-[[3-[2-[2-(aminomethyl)phenyl]ethyl]-2-hydroxyphenyl]diazenyl]-2-(4-hydroxybutyl)-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(CCCCO)c(=O)c1/N=N/c1cccc(CCc2ccccc2CN)c1O
InChIInChI=1S/C23H29N5O3/c1-16-21(23(31)28(27-16)13-4-5-14-29)26-25-20-10-6-9-18(22(20)30)12-11-17-7-2-3-8-19(17)15-24/h2-3,6-10,27,29-30H,4-5,11-15,24H2,1H3/b26-25+
InChIKeyHYLDOEIDQKIJNY-OCEACIFDSA-N
XLogP3.62
TPSA128.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-hydroxy-3-[(Z)-2-(4-methylphenyl)ethenyl]phenyl]diazenyl]-5-methyl-2-(4-oxohex-5-enyl)-1H-pyrazol-3-one
CID 136595960
4-[4-[[3-[2-(2-cyanophenyl)ethyl]-2-hydroxyphenyl]iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid
CID 136596059
4-[2-hydroxy-3-[[2-hydroxy-3-[2-(2-methylphenyl)ethyl]phenyl]diazenyl]indol-1-yl]butanoic acid
CID 135796772
(4Z)-2-benzyl-4-[[3-[2-(2,6-dimethylphenyl)ethyl]-2-hydroxyphenyl]hydrazinylidene]-5-methyl-2H-pyrrol-3-one;2-butyl-4-[[3-[2-(2,5-dimethylphenyl)ethyl]-2-hydroxyphenyl]diazenyl]-5-methyl-1H-pyrazol-3-one;2-butyl-4-[[3-[2-(2,6-dimethylphenyl)ethyl]-2-hydroxyphenyl]diazenyl]-5-methyl-1H-pyrazol-3-one;bis(4-[[3-[2-(2,5-dimethylphenyl)ethyl]-2-hydroxyphenyl]diazenyl]-5-methyl-2-propyl-1H-pyrazol-3-one);4-[[3-[2-(2,6-dimethylphenyl)ethynyl]-2-hydroxyphenyl]diazenyl]-5-methyl-2-pentyl-1H-pyrazol-3-one;4-[[2-hydroxy-3-[(E)-2-(2-methylphenyl)ethenyl]phenyl]diazenyl]-5-methyl-2-pentyl-1H-pyrazol-3-one;4-[[2-hydroxy-3-[2-(2-methylphenyl)ethyl]phenyl]diazenyl]-5-methyl-2-pentyl-1H-pyrazol-3-one
CID 172961408
1-butyl-3-[[2-hydroxy-3-[2-(2-methylphenyl)ethyl]phenyl]diazenyl]indol-2-ol
CID 136596075
2-benzyl-4-[[3-[2-(2,6-dimethylphenyl)ethyl]-2-hydroxyphenyl]diazenyl]-5-methyl-1H-pyrazol-3-one;1-(3,5-dimethylphenyl)-3-[[2-hydroxy-3-(hydroxymethyl)phenyl]diazenyl]-6-methylindol-2-ol;1-(3,5-dimethylphenyl)-3-[[2-hydroxy-4-(hydroxymethyl)phenyl]diazenyl]-6-methylindol-2-ol;2-(4-ethylphenyl)-4-[(1-hydroxynaphthalen-2-yl)diazenyl]-5-methyl-1H-pyrazol-3-one;4-[(1-hydroxynaphthalen-2-yl)diazenyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 159127265
5-[(2,3-dimethylphenyl)diazenyl]-2-hydroxy-1-(3-hydroxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile
CID 4770438
chromium(3+);2-[[1-(2-ethylphenyl)-3-methyl-5-oxidopyrazol-4-yl]diazenyl]benzoate;2-[[2-(2-ethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoate
CID 170840345
prop-2-enyl 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate
CID 135719014
N-[4-[[5-methyl-3-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1H-pyrazol-4-yl]diazenyl]phenyl]acetamide
CID 155418136
(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)iminourea
CID 137309994
4-[(5-fluoro-2-hydroxyphenyl)diazenyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 140692156

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-[2-(aminomethyl)phenyl]ethyl]-2-hydroxyphenyl]diazenyl]-2-(4-hydroxybutyl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[[3-[2-[2-(aminomethyl)phenyl]ethyl]-2-hydroxyphenyl]diazenyl]-2-(4-hydroxybutyl)-5-methyl-1H-pyrazol-3-one (CID 175285402) is 4-[[3-[2-[2-(aminomethyl)phenyl]ethyl]-2-hydroxyphenyl]diazenyl]-2-(4-hydroxybutyl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[[3-[2-[2-(aminomethyl)phenyl]ethyl]-2-hydroxyphenyl]diazenyl]-2-(4-hydroxybutyl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[[3-[2-[2-(aminomethyl)phenyl]ethyl]-2-hydroxyphenyl]diazenyl]-2-(4-hydroxybutyl)-5-methyl-1H-pyrazol-3-one is Cc1[nH]n(CCCCO)c(=O)c1/N=N/c1cccc(CCc2ccccc2CN)c1O.
What is the InChIKey of 4-[[3-[2-[2-(aminomethyl)phenyl]ethyl]-2-hydroxyphenyl]diazenyl]-2-(4-hydroxybutyl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is HYLDOEIDQKIJNY-OCEACIFDSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-16-21(23(31)28(27-16)13-4-5-14-29)26-25-20-10-6-9-18(22(20)30)12-11-17-7-2-3-8-19(17)15-24/h2-3,6-10,27,29-30H,4-5,11-15,24H2,1H3/b26-25+.
What are the key properties of 4-[[3-[2-[2-(aminomethyl)phenyl]ethyl]-2-hydroxyphenyl]diazenyl]-2-(4-hydroxybutyl)-5-methyl-1H-pyrazol-3-one?
4-[[3-[2-[2-(aminomethyl)phenyl]ethyl]-2-hydroxyphenyl]diazenyl]-2-(4-hydroxybutyl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 423.52 g/mol, XLogP of 3.62, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-[2-(aminomethyl)phenyl]ethyl]-2-hydroxyphenyl]diazenyl]-2-(4-hydroxybutyl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 175285402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).