chromium(3+);hydron;2-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]benzoate;3-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate

C33H24CrN9O10S — CID 165360802

IUPACchromium(3+);hydron;2-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]benzoate;3-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate
SMILESCc1[n-]n(-c2ccccc2)c(=O)c1/N=N/c1cc([N+](=O)[O-])cc(S(=O)(=O)[O-])c1[O-].Cc1[n-]n(-c2ccccc2)c(=O)c1/N=N\c1ccccc1C(=O)[O-].[Cr+3].[H+].[H+]
InChIInChI=1S/C17H14N4O3.C16H13N5O7S.Cr/c1-11-15(16(22)21(20-11)12-7-3-2-4-8-12)19-18-14-10-6-5-9-13(14)17(23)24;1-9-14(16(23)20(19-9)10-5-3-2-4-6-10)18-17-12-7-11(21(24)25)8-13(15(12)22)29(26,27)28;/h2-10H,1H3,(H2,18,20,22,23,24);2-8H,1H3,(H3,17,18,19,22,23,26,27,28);/q;;+3/p-3
InChIKeyPKZSBQUYCMUQKQ-UHFFFAOYSA-K
MW790.67 g/mol
LogP3.51
Rot. Bonds9

About chromium(3+);hydron;2-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]benzoate;3-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate

chromium(3+);hydron;2-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]benzoate;3-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate (PubChem CID 165360802) has the molecular formula C33H24CrN9O10S and a molecular weight of 790.67 g/mol. Its IUPAC name is chromium(3+);hydron;2-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]benzoate;3-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate.

Molecular Properties

Compound Namechromium(3+);hydron;2-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]benzoate;3-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate
PubChem CID165360802
Molecular FormulaC33H24CrN9O10S
Molecular Weight790.67 g/mol
Exact Mass790.08
IUPAC Namechromium(3+);hydron;2-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]benzoate;3-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate
SMILESCc1[n-]n(-c2ccccc2)c(=O)c1/N=N/c1cc([N+](=O)[O-])cc(S(=O)(=O)[O-])c1[O-].Cc1[n-]n(-c2ccccc2)c(=O)c1/N=N\c1ccccc1C(=O)[O-].[Cr+3].[H+].[H+]
InChIInChI=1S/C17H14N4O3.C16H13N5O7S.Cr/c1-11-15(16(22)21(20-11)12-7-3-2-4-8-12)19-18-14-10-6-5-9-13(14)17(23)24;1-9-14(16(23)20(19-9)10-5-3-2-4-6-10)18-17-12-7-11(21(24)25)8-13(15(12)22)29(26,27)28;/h2-10H,1H3,(H2,18,20,22,23,24);2-8H,1H3,(H3,17,18,19,22,23,26,27,28);/q;;+3/p-3
InChIKeyPKZSBQUYCMUQKQ-UHFFFAOYSA-K
XLogP3.51
TPSA285.17 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.67
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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

sodium;chromium(3+);2-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]benzoate;2-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-4-nitrophenolate
CID 165362646
trisodium;chromium(3+);3-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate;5-nitro-2-oxido-3-[(2-oxidophenyl)methylideneamino]benzenesulfonate
CID 165360897
chromium(3+);hydron;4-[3-methyl-4-[(5-methyl-3-nitro-2-oxidophenyl)diazenyl]-5-oxopyrazol-2-id-1-yl]benzenesulfonate;2-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-4-nitrophenolate
CID 165360830
carbanide;chromium(4+);2-methyl-3-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-5-nitrobenzenesulfonic acid;2-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-4-nitrophenolate;hydroxide
CID 164940712
copper;hydron;4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxopyrazol-2-id-1-yl]benzenesulfonate
CID 165361118
sodium;chromium(3+);4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxopyrazol-2-id-1-yl]benzenesulfonate;hydroxide;dihydrate
CID 165360775
chromium(3+);hydron;3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate;2-[(3-methyl-5-oxido-1-phenylpyrazol-4-yl)diazenyl]benzoate
CID 154734666
6-azanidyl-5-[(4-nitro-2-oxidophenyl)diazenyl]naphthalene-1-sulfonate;chromium(3+);hydron;2-[(3-methyl-5-oxido-1-phenylpyrazol-4-yl)diazenyl]benzoate
CID 171041596
sodium;cobalt(3+);2-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-5-nitrophenolate;1-[(4-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate
CID 165362647
dicopper;trisodium;5-[[4-[[6-[4-[(2-carboxylatophenyl)diazenyl]-3-methyl-5-oxopyrazol-2-id-1-yl]-2-oxido-4-sulfonaphthalen-1-yl]diazenyl]-3-oxido-7-sulfonaphthalen-1-yl]diazenyl]-2-oxidobenzoate
CID 170840346
sodium;chromium(3+);2-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-4-sulfamoylphenolate;1-[(2-oxido-5-sulfamoylphenyl)diazenyl]naphthalen-2-olate
CID 165360700
copper;hydron;3-[[4-hydroxy-3-[(4-nitro-2-sulfonatophenyl)diazenyl]-2-oxidophenyl]diazenyl]-5-nitro-2-oxidobenzenesulfonate
CID 165361128

Frequently Asked Questions

What is the IUPAC name of chromium(3+);hydron;2-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]benzoate;3-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate?
The IUPAC name of chromium(3+);hydron;2-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]benzoate;3-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate (CID 165360802) is chromium(3+);hydron;2-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]benzoate;3-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate.
What is the SMILES notation for chromium(3+);hydron;2-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]benzoate;3-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate?
The canonical SMILES for chromium(3+);hydron;2-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]benzoate;3-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate is Cc1[n-]n(-c2ccccc2)c(=O)c1/N=N/c1cc([N+](=O)[O-])cc(S(=O)(=O)[O-])c1[O-].Cc1[n-]n(-c2ccccc2)c(=O)c1/N=N\c1ccccc1C(=O)[O-].[Cr+3].[H+].[H+].
What is the InChIKey of chromium(3+);hydron;2-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]benzoate;3-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate?
The InChIKey is PKZSBQUYCMUQKQ-UHFFFAOYSA-K. The full InChI is InChI=1S/C17H14N4O3.C16H13N5O7S.Cr/c1-11-15(16(22)21(20-11)12-7-3-2-4-8-12)19-18-14-10-6-5-9-13(14)17(23)24;1-9-14(16(23)20(19-9)10-5-3-2-4-6-10)18-17-12-7-11(21(24)25)8-13(15(12)22)29(26,27)28;/h2-10H,1H3,(H2,18,20,22,23,24);2-8H,1H3,(H3,17,18,19,22,23,26,27,28);/q;;+3/p-3.
What are the key properties of chromium(3+);hydron;2-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]benzoate;3-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate?
chromium(3+);hydron;2-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]benzoate;3-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate has a molecular weight of 790.67 g/mol, XLogP of 3.51, 9 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for chromium(3+);hydron;2-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]benzoate;3-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate is sourced from PubChem (CID 165360802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).