4-[4-[(E)-[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid

C24H20N4O6 — CID 156730923

IUPAC4-[4-[(E)-[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
SMILESCc1cc(-c2ccc(/N=C/c3c(C)[nH]n(-c4ccc(C(=O)O)cc4)c3=O)o2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C24H20N4O6/c1-13-10-18(20(28(32)33)11-14(13)2)21-8-9-22(34-21)25-12-19-15(3)26-27(23(19)29)17-6-4-16(5-7-17)24(30)31/h4-12,26H,1-3H3,(H,30,31)/b25-12+
InChIKeyJHINFSMLGXPQFH-BRJLIKDPSA-N
MW460.45 g/mol
LogP4.71
Rot. Bonds6

About 4-[4-[(E)-[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid

4-[4-[(E)-[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid (PubChem CID 156730923) has the molecular formula C24H20N4O6 and a molecular weight of 460.45 g/mol. Its IUPAC name is 4-[4-[(E)-[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(E)-[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
PubChem CID156730923
Molecular FormulaC24H20N4O6
Molecular Weight460.45 g/mol
Exact Mass460.14
IUPAC Name4-[4-[(E)-[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
SMILESCc1cc(-c2ccc(/N=C/c3c(C)[nH]n(-c4ccc(C(=O)O)cc4)c3=O)o2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C24H20N4O6/c1-13-10-18(20(28(32)33)11-14(13)2)21-8-9-22(34-21)25-12-19-15(3)26-27(23(19)29)17-6-4-16(5-7-17)24(30)31/h4-12,26H,1-3H3,(H,30,31)/b25-12+
InChIKeyJHINFSMLGXPQFH-BRJLIKDPSA-N
XLogP4.71
TPSA143.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

4-(4-formyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid
CID 20576627
3-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-methylbenzoic acid
CID 135699745
3-[[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-methylbenzoic acid
CID 135589281
N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-nitrobenzamide
CID 136728788
N-[(E)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide
CID 135417025
5-methyl-2-(4-methylphenyl)-4-[(4-nitrophenyl)iminomethyl]-1H-pyrazol-3-one
CID 2856783
5-chloro-2-[[2-[4-(hydroxymethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-methylbenzoic acid
CID 170525153
2-methyl-6-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170524683
5-[[2-(4-chloro-3-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethyl-6-nitrobenzimidazol-2-one
CID 137073540
5-methyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135411322
4-[(3,5-dinitrophenyl)iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one
CID 137074209
2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-5-phenylbenzoic acid
CID 170525097

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?
The IUPAC name of 4-[4-[(E)-[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid (CID 156730923) is 4-[4-[(E)-[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[4-[(E)-[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?
The canonical SMILES for 4-[4-[(E)-[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid is Cc1cc(-c2ccc(/N=C/c3c(C)[nH]n(-c4ccc(C(=O)O)cc4)c3=O)o2)c([N+](=O)[O-])cc1C.
What is the InChIKey of 4-[4-[(E)-[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?
The InChIKey is JHINFSMLGXPQFH-BRJLIKDPSA-N. The full InChI is InChI=1S/C24H20N4O6/c1-13-10-18(20(28(32)33)11-14(13)2)21-8-9-22(34-21)25-12-19-15(3)26-27(23(19)29)17-6-4-16(5-7-17)24(30)31/h4-12,26H,1-3H3,(H,30,31)/b25-12+.
What are the key properties of 4-[4-[(E)-[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?
4-[4-[(E)-[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid has a molecular weight of 460.45 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid is sourced from PubChem (CID 156730923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).