4-[[3,5-dimethyl-1-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]pyrazol-4-yl]diazenyl]benzoic acid

C24H20N4O6 — CID 44513984

IUPAC4-[[3,5-dimethyl-1-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]pyrazol-4-yl]diazenyl]benzoic acid
SMILESCc1nn(C(=O)COc2ccc3c(C)cc(=O)oc3c2)c(C)c1/N=N/c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H20N4O6/c1-13-10-22(30)34-20-11-18(8-9-19(13)20)33-12-21(29)28-15(3)23(14(2)27-28)26-25-17-6-4-16(5-7-17)24(31)32/h4-11H,12H2,1-3H3,(H,31,32)/b26-25+
InChIKeyYFLJWJLKFDKUEP-OCEACIFDSA-N
MW460.45 g/mol
LogP4.75
Rot. Bonds6

About 4-[[3,5-dimethyl-1-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]pyrazol-4-yl]diazenyl]benzoic acid

4-[[3,5-dimethyl-1-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]pyrazol-4-yl]diazenyl]benzoic acid (PubChem CID 44513984) has the molecular formula C24H20N4O6 and a molecular weight of 460.45 g/mol. Its IUPAC name is 4-[[3,5-dimethyl-1-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]pyrazol-4-yl]diazenyl]benzoic acid.

Molecular Properties

Compound Name4-[[3,5-dimethyl-1-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]pyrazol-4-yl]diazenyl]benzoic acid
PubChem CID44513984
Molecular FormulaC24H20N4O6
Molecular Weight460.45 g/mol
Exact Mass460.14
IUPAC Name4-[[3,5-dimethyl-1-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]pyrazol-4-yl]diazenyl]benzoic acid
SMILESCc1nn(C(=O)COc2ccc3c(C)cc(=O)oc3c2)c(C)c1/N=N/c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H20N4O6/c1-13-10-22(30)34-20-11-18(8-9-19(13)20)33-12-21(29)28-15(3)23(14(2)27-28)26-25-17-6-4-16(5-7-17)24(31)32/h4-11H,12H2,1-3H3,(H,31,32)/b26-25+
InChIKeyYFLJWJLKFDKUEP-OCEACIFDSA-N
XLogP4.75
TPSA136.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-dimethyl-1-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]pyrazol-4-yl]diazenyl]benzoic acid?
The IUPAC name of 4-[[3,5-dimethyl-1-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]pyrazol-4-yl]diazenyl]benzoic acid (CID 44513984) is 4-[[3,5-dimethyl-1-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]pyrazol-4-yl]diazenyl]benzoic acid.
What is the SMILES notation for 4-[[3,5-dimethyl-1-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]pyrazol-4-yl]diazenyl]benzoic acid?
The canonical SMILES for 4-[[3,5-dimethyl-1-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]pyrazol-4-yl]diazenyl]benzoic acid is Cc1nn(C(=O)COc2ccc3c(C)cc(=O)oc3c2)c(C)c1/N=N/c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[3,5-dimethyl-1-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]pyrazol-4-yl]diazenyl]benzoic acid?
The InChIKey is YFLJWJLKFDKUEP-OCEACIFDSA-N. The full InChI is InChI=1S/C24H20N4O6/c1-13-10-22(30)34-20-11-18(8-9-19(13)20)33-12-21(29)28-15(3)23(14(2)27-28)26-25-17-6-4-16(5-7-17)24(31)32/h4-11H,12H2,1-3H3,(H,31,32)/b26-25+.
What are the key properties of 4-[[3,5-dimethyl-1-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]pyrazol-4-yl]diazenyl]benzoic acid?
4-[[3,5-dimethyl-1-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]pyrazol-4-yl]diazenyl]benzoic acid has a molecular weight of 460.45 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-dimethyl-1-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]pyrazol-4-yl]diazenyl]benzoic acid is sourced from PubChem (CID 44513984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).