5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-phenyl-N-propylpyrazole-3-carboxamide

C23H27N5O7S — CID 91633546

IUPAC5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-phenyl-N-propylpyrazole-3-carboxamide
SMILESCCCNC(=O)c1nn(-c2ccccc2)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NCCOC)c1C
InChIInChI=1S/C23H27N5O7S/c1-4-12-24-22(29)21-16(2)23(27(26-21)17-8-6-5-7-9-17)35-19-11-10-18(28(30)31)15-20(19)36(32,33)25-13-14-34-3/h5-11,15,25H,4,12-14H2,1-3H3,(H,24,29)
InChIKeyQMKGKRLUKJRLSJ-UHFFFAOYSA-N
MW517.56 g/mol
LogP2.95
Rot. Bonds12

About 5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-phenyl-N-propylpyrazole-3-carboxamide

5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-phenyl-N-propylpyrazole-3-carboxamide (PubChem CID 91633546) has the molecular formula C23H27N5O7S and a molecular weight of 517.56 g/mol. Its IUPAC name is 5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-phenyl-N-propylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-phenyl-N-propylpyrazole-3-carboxamide
PubChem CID91633546
Molecular FormulaC23H27N5O7S
Molecular Weight517.56 g/mol
Exact Mass517.16
IUPAC Name5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-phenyl-N-propylpyrazole-3-carboxamide
SMILESCCCNC(=O)c1nn(-c2ccccc2)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NCCOC)c1C
InChIInChI=1S/C23H27N5O7S/c1-4-12-24-22(29)21-16(2)23(27(26-21)17-8-6-5-7-9-17)35-19-11-10-18(28(30)31)15-20(19)36(32,33)25-13-14-34-3/h5-11,15,25H,4,12-14H2,1-3H3,(H,24,29)
InChIKeyQMKGKRLUKJRLSJ-UHFFFAOYSA-N
XLogP2.95
TPSA154.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.56
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-phenyl-N-propylpyrazole-3-carboxamide?
The IUPAC name of 5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-phenyl-N-propylpyrazole-3-carboxamide (CID 91633546) is 5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-phenyl-N-propylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-phenyl-N-propylpyrazole-3-carboxamide?
The canonical SMILES for 5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-phenyl-N-propylpyrazole-3-carboxamide is CCCNC(=O)c1nn(-c2ccccc2)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NCCOC)c1C.
What is the InChIKey of 5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-phenyl-N-propylpyrazole-3-carboxamide?
The InChIKey is QMKGKRLUKJRLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O7S/c1-4-12-24-22(29)21-16(2)23(27(26-21)17-8-6-5-7-9-17)35-19-11-10-18(28(30)31)15-20(19)36(32,33)25-13-14-34-3/h5-11,15,25H,4,12-14H2,1-3H3,(H,24,29).
What are the key properties of 5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-phenyl-N-propylpyrazole-3-carboxamide?
5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-phenyl-N-propylpyrazole-3-carboxamide has a molecular weight of 517.56 g/mol, XLogP of 2.95, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-phenyl-N-propylpyrazole-3-carboxamide is sourced from PubChem (CID 91633546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).