3-[3-[[2-(3,4-dimethylphenyl)-5-(methylsulfanylmethyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid

C26H24N4O4S — CID 135923011

IUPAC3-[3-[[2-(3,4-dimethylphenyl)-5-(methylsulfanylmethyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid
SMILESCSCc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1/N=N/c1cccc(-c2cccc(C(=O)O)c2)c1O
InChIInChI=1S/C26H24N4O4S/c1-15-10-11-19(12-16(15)2)30-25(32)23(22(29-30)14-35-3)28-27-21-9-5-8-20(24(21)31)17-6-4-7-18(13-17)26(33)34/h4-13,29,31H,14H2,1-3H3,(H,33,34)/b28-27+
InChIKeyAATJMACSBQZRKX-BYYHNAKLSA-N
MW488.57 g/mol
LogP6.13
Rot. Bonds7

About 3-[3-[[2-(3,4-dimethylphenyl)-5-(methylsulfanylmethyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid

3-[3-[[2-(3,4-dimethylphenyl)-5-(methylsulfanylmethyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid (PubChem CID 135923011) has the molecular formula C26H24N4O4S and a molecular weight of 488.57 g/mol. Its IUPAC name is 3-[3-[[2-(3,4-dimethylphenyl)-5-(methylsulfanylmethyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[[2-(3,4-dimethylphenyl)-5-(methylsulfanylmethyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid
PubChem CID135923011
Molecular FormulaC26H24N4O4S
Molecular Weight488.57 g/mol
Exact Mass488.15
IUPAC Name3-[3-[[2-(3,4-dimethylphenyl)-5-(methylsulfanylmethyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid
SMILESCSCc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1/N=N/c1cccc(-c2cccc(C(=O)O)c2)c1O
InChIInChI=1S/C26H24N4O4S/c1-15-10-11-19(12-16(15)2)30-25(32)23(22(29-30)14-35-3)28-27-21-9-5-8-20(24(21)31)17-6-4-7-18(13-17)26(33)34/h4-13,29,31H,14H2,1-3H3,(H,33,34)/b28-27+
InChIKeyAATJMACSBQZRKX-BYYHNAKLSA-N
XLogP6.13
TPSA120.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.57
LogP ≤ 56.13
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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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(3,4-dimethylphenyl)-5-(methylsulfanylmethyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?
The IUPAC name of 3-[3-[[2-(3,4-dimethylphenyl)-5-(methylsulfanylmethyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid (CID 135923011) is 3-[3-[[2-(3,4-dimethylphenyl)-5-(methylsulfanylmethyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid.
What is the SMILES notation for 3-[3-[[2-(3,4-dimethylphenyl)-5-(methylsulfanylmethyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?
The canonical SMILES for 3-[3-[[2-(3,4-dimethylphenyl)-5-(methylsulfanylmethyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid is CSCc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1/N=N/c1cccc(-c2cccc(C(=O)O)c2)c1O.
What is the InChIKey of 3-[3-[[2-(3,4-dimethylphenyl)-5-(methylsulfanylmethyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?
The InChIKey is AATJMACSBQZRKX-BYYHNAKLSA-N. The full InChI is InChI=1S/C26H24N4O4S/c1-15-10-11-19(12-16(15)2)30-25(32)23(22(29-30)14-35-3)28-27-21-9-5-8-20(24(21)31)17-6-4-7-18(13-17)26(33)34/h4-13,29,31H,14H2,1-3H3,(H,33,34)/b28-27+.
What are the key properties of 3-[3-[[2-(3,4-dimethylphenyl)-5-(methylsulfanylmethyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?
3-[3-[[2-(3,4-dimethylphenyl)-5-(methylsulfanylmethyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid has a molecular weight of 488.57 g/mol, XLogP of 6.13, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-(3,4-dimethylphenyl)-5-(methylsulfanylmethyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid is sourced from PubChem (CID 135923011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).