4-[(4S)-4-[(3-chloro-2-hydroxy-5-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid

C16H12ClN5O7S — CID 136737995

IUPAC4-[(4S)-4-[(3-chloro-2-hydroxy-5-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
SMILESCC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)[C@H]1/N=N/c1cc([N+](=O)[O-])cc(Cl)c1O
InChIInChI=1S/C16H12ClN5O7S/c1-8-14(19-18-13-7-10(22(25)26)6-12(17)15(13)23)16(24)21(20-8)9-2-4-11(5-3-9)30(27,28)29/h2-7,14,23H,1H3,(H,27,28,29)/b19-18+/t14-/m0/s1
InChIKeyXFQOAYVRNONXOR-HLAUDOPJSA-N
MW453.82 g/mol
LogP3.08
Rot. Bonds5

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

4-[(4S)-4-[(3-chloro-2-hydroxy-5-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid (PubChem CID 136737995) has the molecular formula C16H12ClN5O7S and a molecular weight of 453.82 g/mol. Its IUPAC name is 4-[(4S)-4-[(3-chloro-2-hydroxy-5-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(4S)-4-[(3-chloro-2-hydroxy-5-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
PubChem CID136737995
Molecular FormulaC16H12ClN5O7S
Molecular Weight453.82 g/mol
Exact Mass453.01
IUPAC Name4-[(4S)-4-[(3-chloro-2-hydroxy-5-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
SMILESCC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)[C@H]1/N=N/c1cc([N+](=O)[O-])cc(Cl)c1O
InChIInChI=1S/C16H12ClN5O7S/c1-8-14(19-18-13-7-10(22(25)26)6-12(17)15(13)23)16(24)21(20-8)9-2-4-11(5-3-9)30(27,28)29/h2-7,14,23H,1H3,(H,27,28,29)/b19-18+/t14-/m0/s1
InChIKeyXFQOAYVRNONXOR-HLAUDOPJSA-N
XLogP3.08
TPSA175.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.82
LogP ≤ 53.08
H-Bond Donors ≤ 52
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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Related Compounds

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
(4R)-4-[(5-chloro-2-hydroxy-3-nitrophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 136737997
sodium 2-[[1-[4-[(4-amino-3-methylbenzoyl)amino]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-6-chloro-4-sulfophenolate
CID 102060522
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
4-chloro-3-[4-[(2,5-dichlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 3023792
2,5-dichloro-4-[3-methyl-5-oxo-4-[(4-sulfophenyl)diazenyl]-4H-pyrazol-1-yl]benzenesulfonic acid
CID 22843
5-chloro-2-hydroxy-3-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]benzenesulfonate
CID 171157414
azane;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 6850851
(4S)-5-methyl-4-[(3-nitrophenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one
CID 98126919
calcium 2-[[3-methyl-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzoate
CID 3017757
calcium;azane;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 170841445
4-[(4S)-4-[[2,5-dimethoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 98048628

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-4-[(3-chloro-2-hydroxy-5-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid?
The IUPAC name of 4-[(4S)-4-[(3-chloro-2-hydroxy-5-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid (CID 136737995) is 4-[(4S)-4-[(3-chloro-2-hydroxy-5-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[(4S)-4-[(3-chloro-2-hydroxy-5-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid?
The canonical SMILES for 4-[(4S)-4-[(3-chloro-2-hydroxy-5-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid is CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)[C@H]1/N=N/c1cc([N+](=O)[O-])cc(Cl)c1O.
What is the InChIKey of 4-[(4S)-4-[(3-chloro-2-hydroxy-5-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid?
The InChIKey is XFQOAYVRNONXOR-HLAUDOPJSA-N. The full InChI is InChI=1S/C16H12ClN5O7S/c1-8-14(19-18-13-7-10(22(25)26)6-12(17)15(13)23)16(24)21(20-8)9-2-4-11(5-3-9)30(27,28)29/h2-7,14,23H,1H3,(H,27,28,29)/b19-18+/t14-/m0/s1.
What are the key properties of 4-[(4S)-4-[(3-chloro-2-hydroxy-5-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid?
4-[(4S)-4-[(3-chloro-2-hydroxy-5-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid has a molecular weight of 453.82 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-4-[(3-chloro-2-hydroxy-5-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid is sourced from PubChem (CID 136737995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).