5-(diethylsulfamoyl)-2-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide

C21H22FN5O5S — CID 55519998

IUPAC5-(diethylsulfamoyl)-2-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)Nc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C21H22FN5O5S/c1-4-25(5-2)33(31,32)17-10-11-19(22)18(13-17)21(28)23-20-12-14(3)24-26(20)15-6-8-16(9-7-15)27(29)30/h6-13H,4-5H2,1-3H3,(H,23,28)
InChIKeyCYYIRSOJGKKUJI-UHFFFAOYSA-N
MW475.50 g/mol
LogP3.51
Rot. Bonds8

About 5-(diethylsulfamoyl)-2-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide

5-(diethylsulfamoyl)-2-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide (PubChem CID 55519998) has the molecular formula C21H22FN5O5S and a molecular weight of 475.50 g/mol. Its IUPAC name is 5-(diethylsulfamoyl)-2-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name5-(diethylsulfamoyl)-2-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
PubChem CID55519998
Molecular FormulaC21H22FN5O5S
Molecular Weight475.50 g/mol
Exact Mass475.13
IUPAC Name5-(diethylsulfamoyl)-2-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)Nc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C21H22FN5O5S/c1-4-25(5-2)33(31,32)17-10-11-19(22)18(13-17)21(28)23-20-12-14(3)24-26(20)15-6-8-16(9-7-15)27(29)30/h6-13H,4-5H2,1-3H3,(H,23,28)
InChIKeyCYYIRSOJGKKUJI-UHFFFAOYSA-N
XLogP3.51
TPSA127.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(trifluoromethylsulfonyl)benzamide
CID 55567376
3,5-dimethyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55520402
4-bromo-2-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 112845068
2-ethoxy-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55520199
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 55508140
1-(2-fluorophenyl)-5-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]pyrazole-4-carboxamide
CID 55520788
4-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 55519474
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-methylsulfanylbenzamide
CID 78837818
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(trifluoromethyl)benzamide
CID 55508208
2-(2-fluorophenyl)sulfanyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide
CID 55508071
2-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]quinoline-4-carboxamide
CID 55507906
ethyl 2-methyl-6-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]carbamoyl]pyridine-3-carboxylate
CID 55633271

Frequently Asked Questions

What is the IUPAC name of 5-(diethylsulfamoyl)-2-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide?
The IUPAC name of 5-(diethylsulfamoyl)-2-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide (CID 55519998) is 5-(diethylsulfamoyl)-2-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide.
What is the SMILES notation for 5-(diethylsulfamoyl)-2-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide?
The canonical SMILES for 5-(diethylsulfamoyl)-2-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide is CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)Nc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 5-(diethylsulfamoyl)-2-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide?
The InChIKey is CYYIRSOJGKKUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O5S/c1-4-25(5-2)33(31,32)17-10-11-19(22)18(13-17)21(28)23-20-12-14(3)24-26(20)15-6-8-16(9-7-15)27(29)30/h6-13H,4-5H2,1-3H3,(H,23,28).
What are the key properties of 5-(diethylsulfamoyl)-2-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide?
5-(diethylsulfamoyl)-2-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide has a molecular weight of 475.50 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylsulfamoyl)-2-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide is sourced from PubChem (CID 55519998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).