3-hydroxy-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-carboxylic acid

C22H18N4O4 — CID 135423069

IUPAC3-hydroxy-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-carboxylic acid
SMILESCc1ccc(-n2[nH]c(C)c(/N=N/c3c(O)cc(C(=O)O)c4ccccc34)c2=O)cc1
InChIInChI=1S/C22H18N4O4/c1-12-7-9-14(10-8-12)26-21(28)19(13(2)25-26)23-24-20-16-6-4-3-5-15(16)17(22(29)30)11-18(20)27/h3-11,25,27H,1-2H3,(H,29,30)/b24-23+
InChIKeyJBHMARNHYOVYDG-WCWDXBQESA-N
MW402.41 g/mol
LogP4.75
Rot. Bonds4

About 3-hydroxy-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-carboxylic acid

3-hydroxy-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-carboxylic acid (PubChem CID 135423069) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is 3-hydroxy-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-carboxylic acid
PubChem CID135423069
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC Name3-hydroxy-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-carboxylic acid
SMILESCc1ccc(-n2[nH]c(C)c(/N=N/c3c(O)cc(C(=O)O)c4ccccc34)c2=O)cc1
InChIInChI=1S/C22H18N4O4/c1-12-7-9-14(10-8-12)26-21(28)19(13(2)25-26)23-24-20-16-6-4-3-5-15(16)17(22(29)30)11-18(20)27/h3-11,25,27H,1-2H3,(H,29,30)/b24-23+
InChIKeyJBHMARNHYOVYDG-WCWDXBQESA-N
XLogP4.75
TPSA120.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-hydroxy-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-carboxylic acid?
The IUPAC name of 3-hydroxy-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-carboxylic acid (CID 135423069) is 3-hydroxy-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 3-hydroxy-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-carboxylic acid?
The canonical SMILES for 3-hydroxy-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-carboxylic acid is Cc1ccc(-n2[nH]c(C)c(/N=N/c3c(O)cc(C(=O)O)c4ccccc34)c2=O)cc1.
What is the InChIKey of 3-hydroxy-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-carboxylic acid?
The InChIKey is JBHMARNHYOVYDG-WCWDXBQESA-N. The full InChI is InChI=1S/C22H18N4O4/c1-12-7-9-14(10-8-12)26-21(28)19(13(2)25-26)23-24-20-16-6-4-3-5-15(16)17(22(29)30)11-18(20)27/h3-11,25,27H,1-2H3,(H,29,30)/b24-23+.
What are the key properties of 3-hydroxy-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-carboxylic acid?
3-hydroxy-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-carboxylic acid has a molecular weight of 402.41 g/mol, XLogP of 4.75, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 135423069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).