1-benzyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyrazole-4-carboxamide

C20H21N5O5S — CID 24504847

IUPAC1-benzyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyrazole-4-carboxamide
SMILESCS(=O)(=O)c1ccc(NCCNC(=O)c2cnn(Cc3ccccc3)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H21N5O5S/c1-31(29,30)17-7-8-18(19(11-17)25(27)28)21-9-10-22-20(26)16-12-23-24(14-16)13-15-5-3-2-4-6-15/h2-8,11-12,14,21H,9-10,13H2,1H3,(H,22,26)
InChIKeyBGTHKTAGWKPLMU-UHFFFAOYSA-N
MW443.49 g/mol
LogP2.09
Rot. Bonds9

About 1-benzyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyrazole-4-carboxamide

1-benzyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyrazole-4-carboxamide (PubChem CID 24504847) has the molecular formula C20H21N5O5S and a molecular weight of 443.49 g/mol. Its IUPAC name is 1-benzyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyrazole-4-carboxamide
PubChem CID24504847
Molecular FormulaC20H21N5O5S
Molecular Weight443.49 g/mol
Exact Mass443.13
IUPAC Name1-benzyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyrazole-4-carboxamide
SMILESCS(=O)(=O)c1ccc(NCCNC(=O)c2cnn(Cc3ccccc3)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H21N5O5S/c1-31(29,30)17-7-8-18(19(11-17)25(27)28)21-9-10-22-20(26)16-12-23-24(14-16)13-15-5-3-2-4-6-15/h2-8,11-12,14,21H,9-10,13H2,1H3,(H,22,26)
InChIKeyBGTHKTAGWKPLMU-UHFFFAOYSA-N
XLogP2.09
TPSA136.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

3-acetamido-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 24551372
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-phenylbut-2-enamide
CID 55871955
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenoxybenzamide
CID 41283983
(2S)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenylbutanamide
CID 25493936
N-benzyl-2-(4-methylsulfonyl-2-nitroanilino)acetamide
CID 9032795
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(4-pyrrol-1-ylphenyl)acetamide
CID 46547039
2-hydroxy-4-methyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 31644062
1-benzyl-N-(2-methoxyethyl)pyrazole-4-carboxamide
CID 27659405
1-methyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]pyrazole-4-carboxamide
CID 9277201
2-fluoro-5-(methylsulfamoyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 55430274
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(propan-2-ylcarbamoylamino)benzamide
CID 46637814
2-(4-ethylphenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxamide
CID 24517094

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyrazole-4-carboxamide (CID 24504847) is 1-benzyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyrazole-4-carboxamide is CS(=O)(=O)c1ccc(NCCNC(=O)c2cnn(Cc3ccccc3)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-benzyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyrazole-4-carboxamide?
The InChIKey is BGTHKTAGWKPLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5S/c1-31(29,30)17-7-8-18(19(11-17)25(27)28)21-9-10-22-20(26)16-12-23-24(14-16)13-15-5-3-2-4-6-15/h2-8,11-12,14,21H,9-10,13H2,1H3,(H,22,26).
What are the key properties of 1-benzyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyrazole-4-carboxamide?
1-benzyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyrazole-4-carboxamide has a molecular weight of 443.49 g/mol, XLogP of 2.09, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 24504847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).