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

C20H15N5O7S — CID 135496743

IUPAC3-hydroxy-4-[[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid
SMILESCc1[nH]n(-c2cccc([N+](=O)[O-])c2)c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C20H15N5O7S/c1-11-18(20(27)24(23-11)12-5-4-6-13(9-12)25(28)29)21-22-19-15-8-3-2-7-14(15)17(10-16(19)26)33(30,31)32/h2-10,23,26H,1H3,(H,30,31,32)/b22-21+
InChIKeyJLTRRIPKQVAQBW-QURGRASLSA-N
MW469.44 g/mol
LogP3.90
Rot. Bonds5

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

3-hydroxy-4-[[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid (PubChem CID 135496743) has the molecular formula C20H15N5O7S and a molecular weight of 469.44 g/mol. Its IUPAC name is 3-hydroxy-4-[[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name3-hydroxy-4-[[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid
PubChem CID135496743
Molecular FormulaC20H15N5O7S
Molecular Weight469.44 g/mol
Exact Mass469.07
IUPAC Name3-hydroxy-4-[[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid
SMILESCc1[nH]n(-c2cccc([N+](=O)[O-])c2)c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C20H15N5O7S/c1-11-18(20(27)24(23-11)12-5-4-6-13(9-12)25(28)29)21-22-19-15-8-3-2-7-14(15)17(10-16(19)26)33(30,31)32/h2-10,23,26H,1H3,(H,30,31,32)/b22-21+
InChIKeyJLTRRIPKQVAQBW-QURGRASLSA-N
XLogP3.90
TPSA180.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.44
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid?
The IUPAC name of 3-hydroxy-4-[[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid (CID 135496743) is 3-hydroxy-4-[[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid.
What is the SMILES notation for 3-hydroxy-4-[[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid?
The canonical SMILES for 3-hydroxy-4-[[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid is Cc1[nH]n(-c2cccc([N+](=O)[O-])c2)c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12.
What is the InChIKey of 3-hydroxy-4-[[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid?
The InChIKey is JLTRRIPKQVAQBW-QURGRASLSA-N. The full InChI is InChI=1S/C20H15N5O7S/c1-11-18(20(27)24(23-11)12-5-4-6-13(9-12)25(28)29)21-22-19-15-8-3-2-7-14(15)17(10-16(19)26)33(30,31)32/h2-10,23,26H,1H3,(H,30,31,32)/b22-21+.
What are the key properties of 3-hydroxy-4-[[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid?
3-hydroxy-4-[[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid has a molecular weight of 469.44 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 135496743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).