barium(2+);4-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonate

C16H13BaN4O4S+ — CID 21124835

IUPACbarium(2+);4-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonate
SMILESCC1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1/N=N/c1ccccc1.[Ba+2]
InChIInChI=1S/C16H14N4O4S.Ba/c1-11-15(18-17-12-5-3-2-4-6-12)16(21)20(19-11)13-7-9-14(10-8-13)25(22,23)24;/h2-10,15H,1H3,(H,22,23,24);/q;+2/p-1/b18-17+;
InChIKeySXLLKBPAJOVDCK-ZAGWXBKKSA-M
MW494.70 g/mol
LogP2.08
Rot. Bonds4

About barium(2+);4-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonate

barium(2+);4-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonate (PubChem CID 21124835) has the molecular formula C16H13BaN4O4S+ and a molecular weight of 494.70 g/mol. Its IUPAC name is barium(2+);4-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonate.

Molecular Properties

Compound Namebarium(2+);4-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonate
PubChem CID21124835
Molecular FormulaC16H13BaN4O4S+
Molecular Weight494.70 g/mol
Exact Mass494.97
IUPAC Namebarium(2+);4-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonate
SMILESCC1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1/N=N/c1ccccc1.[Ba+2]
InChIInChI=1S/C16H14N4O4S.Ba/c1-11-15(18-17-12-5-3-2-4-6-12)16(21)20(19-11)13-7-9-14(10-8-13)25(22,23)24;/h2-10,15H,1H3,(H,22,23,24);/q;+2/p-1/b18-17+;
InChIKeySXLLKBPAJOVDCK-ZAGWXBKKSA-M
XLogP2.08
TPSA114.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.70
LogP ≤ 52.08
H-Bond Donors ≤ 50
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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Launch Full Analysis

Related Compounds

(4R)-5-methyl-4-[(4-methylsulfonylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one
CID 98285017
calcium 2-[[3-methyl-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzoate
CID 3017757
(4S)-4-[(4-chlorophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 98219390
(4S)-5-methyl-4-[(3-methylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one
CID 98295031
(4S)-5-methyl-4-[(3-nitrophenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one
CID 98126919
disodium;2,5-dichloro-4-[3-methyl-5-oxo-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazol-1-yl]benzenesulfonate
CID 22842
5-chloro-2-hydroxy-3-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]benzenesulfonate
CID 171157414
disodium;4-[4-[[4-methoxy-3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate
CID 21125262
cobalt(3+);4-[5-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-3-oxido-3,4-dihydropyrazol-2-yl]benzenesulfonate;4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonate
CID 165363042
Acid Yellow 23 Aluminium lake
CID 56843209
5-oxo-1-phenyl-4-phenyldiazenyl-4H-pyrazole-3-carboxylic acid
CID 88641283
4-methyl-2-[5-methyl-4-[[(4S)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-2-sulfophenyl]-5-[[(4R)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 124635902

Frequently Asked Questions

What is the IUPAC name of barium(2+);4-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonate?
The IUPAC name of barium(2+);4-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonate (CID 21124835) is barium(2+);4-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonate.
What is the SMILES notation for barium(2+);4-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonate?
The canonical SMILES for barium(2+);4-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonate is CC1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1/N=N/c1ccccc1.[Ba+2].
What is the InChIKey of barium(2+);4-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonate?
The InChIKey is SXLLKBPAJOVDCK-ZAGWXBKKSA-M. The full InChI is InChI=1S/C16H14N4O4S.Ba/c1-11-15(18-17-12-5-3-2-4-6-12)16(21)20(19-11)13-7-9-14(10-8-13)25(22,23)24;/h2-10,15H,1H3,(H,22,23,24);/q;+2/p-1/b18-17+;.
What are the key properties of barium(2+);4-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonate?
barium(2+);4-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonate has a molecular weight of 494.70 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);4-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonate is sourced from PubChem (CID 21124835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).