sodium 4-chloro-3-(5-methyl-3-oxo-4-phenyldiazenyl-1H-pyrazol-2-yl)benzenesulfonate

C16H12ClN4NaO4S — CID 135565927

IUPACsodium 4-chloro-3-(5-methyl-3-oxo-4-phenyldiazenyl-1H-pyrazol-2-yl)benzenesulfonate
SMILESCc1[nH]n(-c2cc(S(=O)(=O)[O-])ccc2Cl)c(=O)c1/N=N/c1ccccc1.[Na+]
InChIInChI=1S/C16H13ClN4O4S.Na/c1-10-15(19-18-11-5-3-2-4-6-11)16(22)21(20-10)14-9-12(26(23,24)25)7-8-13(14)17;/h2-9,20H,1H3,(H,23,24,25);/q;+1/p-1/b19-18+;
InChIKeyWVKZZMIZLHTCAB-LTRPLHCISA-M
MW414.81 g/mol
LogP0.45
Rot. Bonds4

About sodium 4-chloro-3-(5-methyl-3-oxo-4-phenyldiazenyl-1H-pyrazol-2-yl)benzenesulfonate

sodium 4-chloro-3-(5-methyl-3-oxo-4-phenyldiazenyl-1H-pyrazol-2-yl)benzenesulfonate (PubChem CID 135565927) has the molecular formula C16H12ClN4NaO4S and a molecular weight of 414.81 g/mol. Its IUPAC name is sodium 4-chloro-3-(5-methyl-3-oxo-4-phenyldiazenyl-1H-pyrazol-2-yl)benzenesulfonate.

Molecular Properties

Compound Namesodium 4-chloro-3-(5-methyl-3-oxo-4-phenyldiazenyl-1H-pyrazol-2-yl)benzenesulfonate
PubChem CID135565927
Molecular FormulaC16H12ClN4NaO4S
Molecular Weight414.81 g/mol
Exact Mass414.02
IUPAC Namesodium 4-chloro-3-(5-methyl-3-oxo-4-phenyldiazenyl-1H-pyrazol-2-yl)benzenesulfonate
SMILESCc1[nH]n(-c2cc(S(=O)(=O)[O-])ccc2Cl)c(=O)c1/N=N/c1ccccc1.[Na+]
InChIInChI=1S/C16H13ClN4O4S.Na/c1-10-15(19-18-11-5-3-2-4-6-11)16(22)21(20-10)14-9-12(26(23,24)25)7-8-13(14)17;/h2-9,20H,1H3,(H,23,24,25);/q;+1/p-1/b19-18+;
InChIKeyWVKZZMIZLHTCAB-LTRPLHCISA-M
XLogP0.45
TPSA119.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.81
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 4-chloro-3-(5-methyl-3-oxo-4-phenyldiazenyl-1H-pyrazol-2-yl)benzenesulfonate?
The IUPAC name of sodium 4-chloro-3-(5-methyl-3-oxo-4-phenyldiazenyl-1H-pyrazol-2-yl)benzenesulfonate (CID 135565927) is sodium 4-chloro-3-(5-methyl-3-oxo-4-phenyldiazenyl-1H-pyrazol-2-yl)benzenesulfonate.
What is the SMILES notation for sodium 4-chloro-3-(5-methyl-3-oxo-4-phenyldiazenyl-1H-pyrazol-2-yl)benzenesulfonate?
The canonical SMILES for sodium 4-chloro-3-(5-methyl-3-oxo-4-phenyldiazenyl-1H-pyrazol-2-yl)benzenesulfonate is Cc1[nH]n(-c2cc(S(=O)(=O)[O-])ccc2Cl)c(=O)c1/N=N/c1ccccc1.[Na+].
What is the InChIKey of sodium 4-chloro-3-(5-methyl-3-oxo-4-phenyldiazenyl-1H-pyrazol-2-yl)benzenesulfonate?
The InChIKey is WVKZZMIZLHTCAB-LTRPLHCISA-M. The full InChI is InChI=1S/C16H13ClN4O4S.Na/c1-10-15(19-18-11-5-3-2-4-6-11)16(22)21(20-10)14-9-12(26(23,24)25)7-8-13(14)17;/h2-9,20H,1H3,(H,23,24,25);/q;+1/p-1/b19-18+;.
What are the key properties of sodium 4-chloro-3-(5-methyl-3-oxo-4-phenyldiazenyl-1H-pyrazol-2-yl)benzenesulfonate?
sodium 4-chloro-3-(5-methyl-3-oxo-4-phenyldiazenyl-1H-pyrazol-2-yl)benzenesulfonate has a molecular weight of 414.81 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-chloro-3-(5-methyl-3-oxo-4-phenyldiazenyl-1H-pyrazol-2-yl)benzenesulfonate is sourced from PubChem (CID 135565927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).