azane;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid

C17H18ClN5O7S2 — CID 6850851

IUPACazane;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
SMILESCC1=NN(c2cccc(S(=O)(=O)O)c2)C(=O)C1/N=N/c1cc(Cl)c(C)cc1S(=O)(=O)O.N
InChIInChI=1S/C17H15ClN4O7S2.H3N/c1-9-6-15(31(27,28)29)14(8-13(9)18)19-20-16-10(2)21-22(17(16)23)11-4-3-5-12(7-11)30(24,25)26;/h3-8,16H,1-2H3,(H,24,25,26)(H,27,28,29);1H3/b20-19+;
InChIKeyZFNSNBVGUIVMOY-RZLHGTIFSA-N
MW503.95 g/mol
LogP3.18
Rot. Bonds5

About azane;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid

azane;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid (PubChem CID 6850851) has the molecular formula C17H18ClN5O7S2 and a molecular weight of 503.95 g/mol. Its IUPAC name is azane;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Nameazane;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
PubChem CID6850851
Molecular FormulaC17H18ClN5O7S2
Molecular Weight503.95 g/mol
Exact Mass503.03
IUPAC Nameazane;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
SMILESCC1=NN(c2cccc(S(=O)(=O)O)c2)C(=O)C1/N=N/c1cc(Cl)c(C)cc1S(=O)(=O)O.N
InChIInChI=1S/C17H15ClN4O7S2.H3N/c1-9-6-15(31(27,28)29)14(8-13(9)18)19-20-16-10(2)21-22(17(16)23)11-4-3-5-12(7-11)30(24,25)26;/h3-8,16H,1-2H3,(H,24,25,26)(H,27,28,29);1H3/b20-19+;
InChIKeyZFNSNBVGUIVMOY-RZLHGTIFSA-N
XLogP3.18
TPSA201.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.95
LogP ≤ 53.18
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Benzenesulfonic acid, 4-chloro-2-[2-[4,5-dihydro-3-methyl-5-oxo-1-(3-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-5-methyl-, ammonium salt (1:2)
CID 72941701
C.I. Pigment Yellow 191
CID 71587475
Benzenesulfonic acid, 4,5-dichloro-2-[2-[4,5-dihydro-3-methyl-5-oxo-1-(3-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-, calcium salt (1:1)
CID 129894320
Benzenesulfonic acid, 4-chloro-3-(4,5-dihydro-3-methyl-5-oxo-4-(2-phenyldiazenyl)-1H-pyrazol-1-yl)-, compd. with 2-ethyl-N-(2-ethylhexyl)-1-hexanamine (1:1)
CID 175600
Benzenesulfonic acid, 4-chloro-2-(2-(1-(2,5-dichloro-4-sulfophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl)diazenyl)-5-methyl-, calcium salt (1:1)
CID 175620
Acid yellow 34
CID 22841
Benzenesulfonic acid, 4-chloro-2-[2-[4,5-dihydro-3-methyl-5-oxo-1-(3-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-5-methyl-, ammonium calcium salt (2:2:1)
CID 73555473
CID 138395916
CID 138395916
benzenesulfonic acid, 4-chloro-2-((4,5-dihydro-3-methyl-5-oxo-1-(3-sulfophenyl)-1h-pyrazol-4-yl)azo)-5-methyl-, diammonium salt
CID 135565071
4,5-dichloro-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic Acid
CID 174092
4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 6850852
4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate
CID 20656536

Frequently Asked Questions

What is the IUPAC name of azane;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid?
The IUPAC name of azane;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid (CID 6850851) is azane;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for azane;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid?
The canonical SMILES for azane;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid is CC1=NN(c2cccc(S(=O)(=O)O)c2)C(=O)C1/N=N/c1cc(Cl)c(C)cc1S(=O)(=O)O.N.
What is the InChIKey of azane;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid?
The InChIKey is ZFNSNBVGUIVMOY-RZLHGTIFSA-N. The full InChI is InChI=1S/C17H15ClN4O7S2.H3N/c1-9-6-15(31(27,28)29)14(8-13(9)18)19-20-16-10(2)21-22(17(16)23)11-4-3-5-12(7-11)30(24,25)26;/h3-8,16H,1-2H3,(H,24,25,26)(H,27,28,29);1H3/b20-19+;.
What are the key properties of azane;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid?
azane;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid has a molecular weight of 503.95 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for azane;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 6850851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).