chromium(3+);4-[[5-(2,2-dimethylpropyl)-3-nitro-2-oxidophenyl]diazenyl]-3-methyl-1-phenylpyrazol-5-olate;hydron;3-methyl-4-[(5-methyl-3-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate

C38H35CrN10O8 — CID 171041488

IUPACchromium(3+);4-[[5-(2,2-dimethylpropyl)-3-nitro-2-oxidophenyl]diazenyl]-3-methyl-1-phenylpyrazol-5-olate;hydron;3-methyl-4-[(5-methyl-3-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate
SMILESCc1cc(N=Nc2c(C)nn(-c3ccccc3)c2[O-])c([O-])c([N+](=O)[O-])c1.Cc1nn(-c2ccccc2)c([O-])c1/N=N/c1cc(CC(C)(C)C)cc([N+](=O)[O-])c1[O-].[Cr+3].[H+]
InChIInChI=1S/C21H23N5O4.C17H15N5O4.Cr/c1-13-18(20(28)25(24-13)15-8-6-5-7-9-15)23-22-16-10-14(12-21(2,3)4)11-17(19(16)27)26(29)30;1-10-8-13(16(23)14(9-10)22(25)26)18-19-15-11(2)20-21(17(15)24)12-6-4-3-5-7-12;/h5-11,27-28H,12H2,1-4H3;3-9,23-24H,1-2H3;/q;;+3/p-3/b23-22+;;
InChIKeyQNGVVCFNSHDDAH-VPMNAVQSSA-K
MW811.76 g/mol
LogP7.31
Rot. Bonds9

About chromium(3+);4-[[5-(2,2-dimethylpropyl)-3-nitro-2-oxidophenyl]diazenyl]-3-methyl-1-phenylpyrazol-5-olate;hydron;3-methyl-4-[(5-methyl-3-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate

chromium(3+);4-[[5-(2,2-dimethylpropyl)-3-nitro-2-oxidophenyl]diazenyl]-3-methyl-1-phenylpyrazol-5-olate;hydron;3-methyl-4-[(5-methyl-3-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate (PubChem CID 171041488) has the molecular formula C38H35CrN10O8 and a molecular weight of 811.76 g/mol. Its IUPAC name is chromium(3+);4-[[5-(2,2-dimethylpropyl)-3-nitro-2-oxidophenyl]diazenyl]-3-methyl-1-phenylpyrazol-5-olate;hydron;3-methyl-4-[(5-methyl-3-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate.

Molecular Properties

Compound Namechromium(3+);4-[[5-(2,2-dimethylpropyl)-3-nitro-2-oxidophenyl]diazenyl]-3-methyl-1-phenylpyrazol-5-olate;hydron;3-methyl-4-[(5-methyl-3-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate
PubChem CID171041488
Molecular FormulaC38H35CrN10O8
Molecular Weight811.76 g/mol
Exact Mass811.20
IUPAC Namechromium(3+);4-[[5-(2,2-dimethylpropyl)-3-nitro-2-oxidophenyl]diazenyl]-3-methyl-1-phenylpyrazol-5-olate;hydron;3-methyl-4-[(5-methyl-3-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate
SMILESCc1cc(N=Nc2c(C)nn(-c3ccccc3)c2[O-])c([O-])c([N+](=O)[O-])c1.Cc1nn(-c2ccccc2)c([O-])c1/N=N/c1cc(CC(C)(C)C)cc([N+](=O)[O-])c1[O-].[Cr+3].[H+]
InChIInChI=1S/C21H23N5O4.C17H15N5O4.Cr/c1-13-18(20(28)25(24-13)15-8-6-5-7-9-15)23-22-16-10-14(12-21(2,3)4)11-17(19(16)27)26(29)30;1-10-8-13(16(23)14(9-10)22(25)26)18-19-15-11(2)20-21(17(15)24)12-6-4-3-5-7-12;/h5-11,27-28H,12H2,1-4H3;3-9,23-24H,1-2H3;/q;;+3/p-3/b23-22+;;
InChIKeyQNGVVCFNSHDDAH-VPMNAVQSSA-K
XLogP7.31
TPSA263.60 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.76
LogP ≤ 57.31
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'}

Analyze chromium(3+);4-[[5-(2,2-dimethylpropyl)-3-nitro-2-oxidophenyl]diazenyl]-3-methyl-1-phenylpyrazol-5-olate;hydron;3-methyl-4-[(5-methyl-3-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate with MolForge

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Related Compounds

chromium(3+);4-[[5-(2,2-dimethylpropyl)-3-nitro-2-oxoniophenyl]diazenyl]-3-methyl-1-phenylpyrazol-5-olate;4-methyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-6-nitrophenolate
CID 170854025
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+);2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-sulfophenolate;3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate
CID 170854049
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
cobalt(3+);1-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-2-ol;3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate
CID 170839867
tris(4-[(4-tert-butylphenyl)diazenyl]-3-methyl-1-phenylpyrazol-5-olate);cobalt(3+);methanol
CID 139154272
chromium(3+);2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-sulfophenolate;3-methyl-4-[(4-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate
CID 170854051
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
2-[(2-amino-5-sulfonaphthalen-1-yl)diazenyl]-5-nitrophenolate;chromium(3+);2-[(3-methyl-5-oxido-1-phenylpyrazol-4-yl)diazenyl]benzoate
CID 170854161
chromium(3+);1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;3-methyl-4-[(4-nitro-2-oxidophenyl)diazenyl]-1-(4-sulfophenyl)pyrazol-5-olate
CID 170854018
sodium;cobalt(3+);bis(3-methyl-4-[[2-oxido-5-(3-propan-2-yloxypropylsulfamoyl)phenyl]diazenyl]-1-phenylpyrazol-5-olate)
CID 154734710
sodium;chromium;bis(4-methyl-2-[[5-methyl-3-oxo-2-(3-sulfamoylphenyl)-1H-pyrazol-4-yl]diazenyl]-6-nitrophenolate)
CID 163360240

Frequently Asked Questions

What is the IUPAC name of chromium(3+);4-[[5-(2,2-dimethylpropyl)-3-nitro-2-oxidophenyl]diazenyl]-3-methyl-1-phenylpyrazol-5-olate;hydron;3-methyl-4-[(5-methyl-3-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate?
The IUPAC name of chromium(3+);4-[[5-(2,2-dimethylpropyl)-3-nitro-2-oxidophenyl]diazenyl]-3-methyl-1-phenylpyrazol-5-olate;hydron;3-methyl-4-[(5-methyl-3-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate (CID 171041488) is chromium(3+);4-[[5-(2,2-dimethylpropyl)-3-nitro-2-oxidophenyl]diazenyl]-3-methyl-1-phenylpyrazol-5-olate;hydron;3-methyl-4-[(5-methyl-3-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate.
What is the SMILES notation for chromium(3+);4-[[5-(2,2-dimethylpropyl)-3-nitro-2-oxidophenyl]diazenyl]-3-methyl-1-phenylpyrazol-5-olate;hydron;3-methyl-4-[(5-methyl-3-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate?
The canonical SMILES for chromium(3+);4-[[5-(2,2-dimethylpropyl)-3-nitro-2-oxidophenyl]diazenyl]-3-methyl-1-phenylpyrazol-5-olate;hydron;3-methyl-4-[(5-methyl-3-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate is Cc1cc(N=Nc2c(C)nn(-c3ccccc3)c2[O-])c([O-])c([N+](=O)[O-])c1.Cc1nn(-c2ccccc2)c([O-])c1/N=N/c1cc(CC(C)(C)C)cc([N+](=O)[O-])c1[O-].[Cr+3].[H+].
What is the InChIKey of chromium(3+);4-[[5-(2,2-dimethylpropyl)-3-nitro-2-oxidophenyl]diazenyl]-3-methyl-1-phenylpyrazol-5-olate;hydron;3-methyl-4-[(5-methyl-3-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate?
The InChIKey is QNGVVCFNSHDDAH-VPMNAVQSSA-K. The full InChI is InChI=1S/C21H23N5O4.C17H15N5O4.Cr/c1-13-18(20(28)25(24-13)15-8-6-5-7-9-15)23-22-16-10-14(12-21(2,3)4)11-17(19(16)27)26(29)30;1-10-8-13(16(23)14(9-10)22(25)26)18-19-15-11(2)20-21(17(15)24)12-6-4-3-5-7-12;/h5-11,27-28H,12H2,1-4H3;3-9,23-24H,1-2H3;/q;;+3/p-3/b23-22+;;.
What are the key properties of chromium(3+);4-[[5-(2,2-dimethylpropyl)-3-nitro-2-oxidophenyl]diazenyl]-3-methyl-1-phenylpyrazol-5-olate;hydron;3-methyl-4-[(5-methyl-3-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate?
chromium(3+);4-[[5-(2,2-dimethylpropyl)-3-nitro-2-oxidophenyl]diazenyl]-3-methyl-1-phenylpyrazol-5-olate;hydron;3-methyl-4-[(5-methyl-3-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate has a molecular weight of 811.76 g/mol, XLogP of 7.31, 9 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for chromium(3+);4-[[5-(2,2-dimethylpropyl)-3-nitro-2-oxidophenyl]diazenyl]-3-methyl-1-phenylpyrazol-5-olate;hydron;3-methyl-4-[(5-methyl-3-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate is sourced from PubChem (CID 171041488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).