chromium;bis(2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzoic acid)

C36H28CrN8O10 — CID 170524979

IUPACchromium;bis(2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzoic acid)
SMILESCc1nn(-c2ccccc2)c(O)c1/C=N/c1cc([N+](=O)[O-])ccc1C(=O)O.Cc1nn(-c2ccccc2)c(O)c1/C=N\c1cc([N+](=O)[O-])ccc1C(=O)O.[Cr]
InChIInChI=1S/2C18H14N4O5.Cr/c2*1-11-15(17(23)21(20-11)12-5-3-2-4-6-12)10-19-16-9-13(22(26)27)7-8-14(16)18(24)25;/h2*2-10,23H,1H3,(H,24,25);/b19-10+;19-10-;
InChIKeyPVPWZUFHHDSJNH-YJCBKVFWSA-N
MW784.66 g/mol
LogP6.48
Rot. Bonds10

About chromium;bis(2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzoic acid)

chromium;bis(2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzoic acid) (PubChem CID 170524979) has the molecular formula C36H28CrN8O10 and a molecular weight of 784.66 g/mol. Its IUPAC name is chromium;bis(2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzoic acid).

Molecular Properties

Compound Namechromium;bis(2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzoic acid)
PubChem CID170524979
Molecular FormulaC36H28CrN8O10
Molecular Weight784.66 g/mol
Exact Mass784.13
IUPAC Namechromium;bis(2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzoic acid)
SMILESCc1nn(-c2ccccc2)c(O)c1/C=N/c1cc([N+](=O)[O-])ccc1C(=O)O.Cc1nn(-c2ccccc2)c(O)c1/C=N\c1cc([N+](=O)[O-])ccc1C(=O)O.[Cr]
InChIInChI=1S/2C18H14N4O5.Cr/c2*1-11-15(17(23)21(20-11)12-5-3-2-4-6-12)10-19-16-9-13(22(26)27)7-8-14(16)18(24)25;/h2*2-10,23H,1H3,(H,24,25);/b19-10+;19-10-;
InChIKeyPVPWZUFHHDSJNH-YJCBKVFWSA-N
XLogP6.48
TPSA261.70 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.66
LogP ≤ 56.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_5_pyrazole_OH(14)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

2-[[1-(4-tert-butylphenyl)-5-hydroxy-3-methoxycarbonylpyrazol-4-yl]methylideneamino]-5-nitrobenzoic acid;2-[[1-(4-tert-butylphenyl)-5-hydroxy-3-methylpyrazol-4-yl]methylideneamino]-5-nitrobenzoic acid;chromium
CID 170524765
cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methyl-1-(4-nitrophenyl)pyrazol-5-ol)
CID 170525033
cobalt;bis(2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3,5-dimethylbenzoic acid)
CID 170524981
4-aminooxysulfonyl-2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzoic acid;cobalt;2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(sulfoamino)benzoic acid
CID 170525014
cobalt;4-[(2-hydroxyphenyl)iminomethyl]-1-(4-nitrophenyl)-3-propan-2-ylpyrazol-5-ol;4-[(2-hydroxyphenyl)iminomethyl]-1-phenyl-3-propan-2-ylpyrazol-5-ol
CID 170525146
cobalt;4-[(2-hydroxy-3,5-dinitrophenyl)iminomethyl]-3-nitro-1-phenylpyrazol-5-ol;4-[(2-hydroxyphenyl)iminomethyl]-3-nitro-1-phenylpyrazol-5-ol
CID 170525154
cobalt;2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3,5-dimethylbenzoic acid;2-[(5-methanidyl-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3,5-dimethylbenzoic acid
CID 170525047
2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-nitrobenzoic acid
CID 137069407
cobalt;bis(2-[[5-hydroxy-1-(4-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]benzoic acid)
CID 170524656
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide
CID 9014963
3-methyl-5-(4-nitrophenyl)-1-phenylpyrazole-4-carboxylic acid
CID 15448847
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

Frequently Asked Questions

What is the IUPAC name of chromium;bis(2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzoic acid)?
The IUPAC name of chromium;bis(2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzoic acid) (CID 170524979) is chromium;bis(2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzoic acid).
What is the SMILES notation for chromium;bis(2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzoic acid)?
The canonical SMILES for chromium;bis(2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzoic acid) is Cc1nn(-c2ccccc2)c(O)c1/C=N/c1cc([N+](=O)[O-])ccc1C(=O)O.Cc1nn(-c2ccccc2)c(O)c1/C=N\c1cc([N+](=O)[O-])ccc1C(=O)O.[Cr].
What is the InChIKey of chromium;bis(2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzoic acid)?
The InChIKey is PVPWZUFHHDSJNH-YJCBKVFWSA-N. The full InChI is InChI=1S/2C18H14N4O5.Cr/c2*1-11-15(17(23)21(20-11)12-5-3-2-4-6-12)10-19-16-9-13(22(26)27)7-8-14(16)18(24)25;/h2*2-10,23H,1H3,(H,24,25);/b19-10+;19-10-;.
What are the key properties of chromium;bis(2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzoic acid)?
chromium;bis(2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzoic acid) has a molecular weight of 784.66 g/mol, XLogP of 6.48, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for chromium;bis(2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzoic acid) is sourced from PubChem (CID 170524979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).