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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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).