2-[[3-(4-carboxyphenyl)-5-hydroxy-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid;chromium;2-[[3-(4-formyloxyphenyl)-5-hydroxy-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid

C48H34CrN6O10 — CID 170524902

IUPAC2-[[3-(4-carboxyphenyl)-5-hydroxy-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid;chromium;2-[[3-(4-formyloxyphenyl)-5-hydroxy-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid
SMILESO=C(O)c1ccc(-c2nn(-c3ccccc3)c(O)c2/C=N/c2ccccc2C(=O)O)cc1.O=COc1ccc(-c2nn(-c3ccccc3)c(O)c2/C=N\c2ccccc2C(=O)O)cc1.[Cr]
InChIInChI=1S/2C24H17N3O5.Cr/c28-15-32-18-12-10-16(11-13-18)22-20(14-25-21-9-5-4-8-19(21)24(30)31)23(29)27(26-22)17-6-2-1-3-7-17;28-22-19(14-25-20-9-5-4-8-18(20)24(31)32)21(15-10-12-16(13-11-15)23(29)30)26-27(22)17-6-2-1-3-7-17;/h1-15,29H,(H,30,31);1-14,28H,(H,29,30)(H,31,32);/b25-14-;25-14+;
InChIKeyLWFUZYMGNHMREA-NFRBWJPTSA-N
MW906.83 g/mol
LogP8.62
Rot. Bonds13

About 2-[[3-(4-carboxyphenyl)-5-hydroxy-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid;chromium;2-[[3-(4-formyloxyphenyl)-5-hydroxy-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid

2-[[3-(4-carboxyphenyl)-5-hydroxy-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid;chromium;2-[[3-(4-formyloxyphenyl)-5-hydroxy-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid (PubChem CID 170524902) has the molecular formula C48H34CrN6O10 and a molecular weight of 906.83 g/mol. Its IUPAC name is 2-[[3-(4-carboxyphenyl)-5-hydroxy-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid;chromium;2-[[3-(4-formyloxyphenyl)-5-hydroxy-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid.

Molecular Properties

Compound Name2-[[3-(4-carboxyphenyl)-5-hydroxy-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid;chromium;2-[[3-(4-formyloxyphenyl)-5-hydroxy-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid
PubChem CID170524902
Molecular FormulaC48H34CrN6O10
Molecular Weight906.83 g/mol
Exact Mass906.17
IUPAC Name2-[[3-(4-carboxyphenyl)-5-hydroxy-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid;chromium;2-[[3-(4-formyloxyphenyl)-5-hydroxy-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid
SMILESO=C(O)c1ccc(-c2nn(-c3ccccc3)c(O)c2/C=N/c2ccccc2C(=O)O)cc1.O=COc1ccc(-c2nn(-c3ccccc3)c(O)c2/C=N\c2ccccc2C(=O)O)cc1.[Cr]
InChIInChI=1S/2C24H17N3O5.Cr/c28-15-32-18-12-10-16(11-13-18)22-20(14-25-21-9-5-4-8-19(21)24(30)31)23(29)27(26-22)17-6-2-1-3-7-17;28-22-19(14-25-20-9-5-4-8-18(20)24(31)32)21(15-10-12-16(13-11-15)23(29)30)26-27(22)17-6-2-1-3-7-17;/h1-15,29H,(H,30,31);1-14,28H,(H,29,30)(H,31,32);/b25-14-;25-14+;
InChIKeyLWFUZYMGNHMREA-NFRBWJPTSA-N
XLogP8.62
TPSA239.02 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.83
LogP ≤ 58.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

cobalt;bis(2-[[5-hydroxy-1-(4-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]benzoic acid)
CID 170524656
cobalt;bis(2-[(5-hydroxy-1,3-diphenylpyrazol-4-yl)methylideneamino]-6-methylbenzoic acid)
CID 170525040
cobalt;bis(4-[(2-hydroxyphenyl)iminomethyl]-1-(3-methylphenyl)-3-phenylpyrazol-5-ol)
CID 170525159
chromium;bis(2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzoic acid)
CID 170524979
4-[4-[4-[4-(4-carboxyphenoxy)phenyl]phenyl]-1-oxophthalazin-2-yl]benzoic acid
CID 100961465
4-[(4-carboxyphenyl)diazenyl]benzoic acid;4-[3-(4-carboxyphenyl)-5-(4-formyloxyphenyl)phenyl]benzoic acid
CID 158262910
4-(5-amino-4-methyl-1-phenylpyrazol-3-yl)benzoic acid
CID 145013429
4-[4-[4-(4-cyanophenoxy)phenyl]-1-oxophthalazin-2-yl]benzoic acid
CID 102372524
2-[[2-(4-methoxyphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylideneamino]benzoic acid
CID 170524828
4-[bis(4-carboxyphenyl)-(4-formyloxyphenyl)methyl]benzoic acid
CID 162704125
cobalt;bis(2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3,5-dimethylbenzoic acid)
CID 170524981
cobalt;2-[[5-hydroxy-1-[4-(hydroxymethyl)phenyl]-3-methylpyrazol-4-yl]methylideneamino]-3-methylbenzoic acid;2-[[5-hydroxy-1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-methylbenzoic acid
CID 170524713

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-carboxyphenyl)-5-hydroxy-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid;chromium;2-[[3-(4-formyloxyphenyl)-5-hydroxy-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid?
The IUPAC name of 2-[[3-(4-carboxyphenyl)-5-hydroxy-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid;chromium;2-[[3-(4-formyloxyphenyl)-5-hydroxy-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid (CID 170524902) is 2-[[3-(4-carboxyphenyl)-5-hydroxy-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid;chromium;2-[[3-(4-formyloxyphenyl)-5-hydroxy-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid.
What is the SMILES notation for 2-[[3-(4-carboxyphenyl)-5-hydroxy-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid;chromium;2-[[3-(4-formyloxyphenyl)-5-hydroxy-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid?
The canonical SMILES for 2-[[3-(4-carboxyphenyl)-5-hydroxy-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid;chromium;2-[[3-(4-formyloxyphenyl)-5-hydroxy-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid is O=C(O)c1ccc(-c2nn(-c3ccccc3)c(O)c2/C=N/c2ccccc2C(=O)O)cc1.O=COc1ccc(-c2nn(-c3ccccc3)c(O)c2/C=N\c2ccccc2C(=O)O)cc1.[Cr].
What is the InChIKey of 2-[[3-(4-carboxyphenyl)-5-hydroxy-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid;chromium;2-[[3-(4-formyloxyphenyl)-5-hydroxy-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid?
The InChIKey is LWFUZYMGNHMREA-NFRBWJPTSA-N. The full InChI is InChI=1S/2C24H17N3O5.Cr/c28-15-32-18-12-10-16(11-13-18)22-20(14-25-21-9-5-4-8-19(21)24(30)31)23(29)27(26-22)17-6-2-1-3-7-17;28-22-19(14-25-20-9-5-4-8-18(20)24(31)32)21(15-10-12-16(13-11-15)23(29)30)26-27(22)17-6-2-1-3-7-17;/h1-15,29H,(H,30,31);1-14,28H,(H,29,30)(H,31,32);/b25-14-;25-14+;.
What are the key properties of 2-[[3-(4-carboxyphenyl)-5-hydroxy-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid;chromium;2-[[3-(4-formyloxyphenyl)-5-hydroxy-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid?
2-[[3-(4-carboxyphenyl)-5-hydroxy-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid;chromium;2-[[3-(4-formyloxyphenyl)-5-hydroxy-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid has a molecular weight of 906.83 g/mol, XLogP of 8.62, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-carboxyphenyl)-5-hydroxy-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid;chromium;2-[[3-(4-formyloxyphenyl)-5-hydroxy-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid is sourced from PubChem (CID 170524902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).