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

C38H37CrN10O8+2 — CID 170854025

IUPACchromium(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
SMILESCc1cc(/N=N/c2c(C)[nH]n(-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[OH2+].[Cr+3]
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;3-9,20,23H,1-2H3;/q;;+3/p-1/b23-22+;19-18+;
InChIKeyAWTPXDDQCIIVBJ-WXCRSBOWSA-M
MW813.77 g/mol
LogP7.78
Rot. Bonds9

About 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

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 (PubChem CID 170854025) has the molecular formula C38H37CrN10O8+2 and a molecular weight of 813.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namechromium(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
PubChem CID170854025
Molecular FormulaC38H37CrN10O8+2
Molecular Weight813.77 g/mol
Exact Mass813.22
IUPAC Namechromium(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
SMILESCc1cc(/N=N/c2c(C)[nH]n(-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[OH2+].[Cr+3]
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;3-9,20,23H,1-2H3;/q;;+3/p-1/b23-22+;19-18+;
InChIKeyAWTPXDDQCIIVBJ-WXCRSBOWSA-M
XLogP7.78
TPSA260.35 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.77
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', '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-oxoniophenyl]diazenyl]-3-methyl-1-phenylpyrazol-5-olate;4-methyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-6-nitrophenolate with MolForge

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Related Compounds

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
sodium;chromium(3+);bis(2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-methylsulfonyl-5-nitrophenolate)
CID 170842065
sodium;chromium;bis(4-methyl-2-[[5-methyl-3-oxo-2-(3-sulfamoylphenyl)-1H-pyrazol-4-yl]diazenyl]-6-nitrophenolate)
CID 163360240
4-[(4-methoxy-2-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3107535
trisodium;iron(3+);4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxidopyrazol-1-yl]benzenesulfonate;2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-4-nitrophenolate
CID 170840456
5-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)diazenyl]-2-phenyl-1H-pyrazol-3-one
CID 4293777
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
disodium;chromium;2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-nitrophenolate;2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitro-6-sulfophenolate
CID 155886760
chromium(3+);2-[[1-(2-ethylphenyl)-3-methyl-5-oxidopyrazol-4-yl]diazenyl]benzoate;2-[[2-(2-ethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoate
CID 170840345
5-methyl-2-phenyl-4-[(2,4,6-trimethylphenyl)diazenyl]-1H-pyrazol-3-one
CID 748787
1-[(5-chloro-2-oxido-3-sulfophenyl)diazenyl]naphthalen-2-olate;chromium(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate
CID 170854172
2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-nitrobenzoic acid
CID 542327

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(/N=N/c2c(C)[nH]n(-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[OH2+].[Cr+3].
What is the InChIKey of 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?
The InChIKey is AWTPXDDQCIIVBJ-WXCRSBOWSA-M. 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;3-9,20,23H,1-2H3;/q;;+3/p-1/b23-22+;19-18+;.
What are the key properties of 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?
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 has a molecular weight of 813.77 g/mol, XLogP of 7.78, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170854025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).