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

C33H23CrN9NaO7 — CID 165362646

IUPACsodium;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
SMILESCc1[n-]n(-c2ccccc2)c(=O)c1/N=N/c1cc([N+](=O)[O-])ccc1[O-].Cc1[n-]n(-c2ccccc2)c(=O)c1/N=N/c1ccccc1C(=O)[O-].[Cr+3].[Na+]
InChIInChI=1S/C17H14N4O3.C16H13N5O4.Cr.Na/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;1-10-15(16(23)20(19-10)11-5-3-2-4-6-11)18-17-13-9-12(21(24)25)7-8-14(13)22;;/h2-10H,1H3,(H2,18,20,22,23,24);2-9H,1H3,(H2,17,18,19,22,23);;/q;;+3;+1/p-4
InChIKeyAZKUJMAKVWROPJ-UHFFFAOYSA-J
MW732.59 g/mol
LogP1.38
Rot. Bonds8

About 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

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 (PubChem CID 165362646) has the molecular formula C33H23CrN9NaO7 and a molecular weight of 732.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium;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
PubChem CID165362646
Molecular FormulaC33H23CrN9NaO7
Molecular Weight732.59 g/mol
Exact Mass732.10
IUPAC Namesodium;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
SMILESCc1[n-]n(-c2ccccc2)c(=O)c1/N=N/c1cc([N+](=O)[O-])ccc1[O-].Cc1[n-]n(-c2ccccc2)c(=O)c1/N=N/c1ccccc1C(=O)[O-].[Cr+3].[Na+]
InChIInChI=1S/C17H14N4O3.C16H13N5O4.Cr.Na/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;1-10-15(16(23)20(19-10)11-5-3-2-4-6-11)18-17-13-9-12(21(24)25)7-8-14(13)22;;/h2-10H,1H3,(H2,18,20,22,23,24);2-9H,1H3,(H2,17,18,19,22,23);;/q;;+3;+1/p-4
InChIKeyAZKUJMAKVWROPJ-UHFFFAOYSA-J
XLogP1.38
TPSA227.97 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.59
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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'}

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Related Compounds

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
sodium;chromium(3+);4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxopyrazol-2-id-1-yl]benzenesulfonate;hydroxide;dihydrate
CID 165360775
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
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
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
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
copper;hydron;4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxopyrazol-2-id-1-yl]benzenesulfonate
CID 165361118
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
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
chromium(3+);4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one;2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate
CID 170839863
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;cobalt;[4-[4-[(2-hydroxy-5-nitrophenyl)diazenyl]-3-methyl-5-oxopyrazol-2-id-1-yl]phenyl]sulfonylazanium;1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol
CID 170846797

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1[n-]n(-c2ccccc2)c(=O)c1/N=N/c1cc([N+](=O)[O-])ccc1[O-].Cc1[n-]n(-c2ccccc2)c(=O)c1/N=N/c1ccccc1C(=O)[O-].[Cr+3].[Na+].
What is the InChIKey of 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?
The InChIKey is AZKUJMAKVWROPJ-UHFFFAOYSA-J. The full InChI is InChI=1S/C17H14N4O3.C16H13N5O4.Cr.Na/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;1-10-15(16(23)20(19-10)11-5-3-2-4-6-11)18-17-13-9-12(21(24)25)7-8-14(13)22;;/h2-10H,1H3,(H2,18,20,22,23,24);2-9H,1H3,(H2,17,18,19,22,23);;/q;;+3;+1/p-4.
What are the key properties of 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?
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 has a molecular weight of 732.59 g/mol, XLogP of 1.38, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165362646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).