2-(4-fluorophenyl)-5-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3,4-dihydropyrazole-3,5-dicarboxamide

C20H21FN6O6S — CID 43057090

IUPAC2-(4-fluorophenyl)-5-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESCS(=O)(=O)c1ccc(NCCNC(=O)C2=NN(c3ccc(F)cc3)C(C(N)=O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H21FN6O6S/c1-34(32,33)14-6-7-15(17(10-14)27(30)31)23-8-9-24-20(29)16-11-18(19(22)28)26(25-16)13-4-2-12(21)3-5-13/h2-7,10,18,23H,8-9,11H2,1H3,(H2,22,28)(H,24,29)
InChIKeyKXKHDSQTGCXRCH-UHFFFAOYSA-N
MW492.49 g/mol
LogP0.79
Rot. Bonds9

About 2-(4-fluorophenyl)-5-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3,4-dihydropyrazole-3,5-dicarboxamide

2-(4-fluorophenyl)-5-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3,4-dihydropyrazole-3,5-dicarboxamide (PubChem CID 43057090) has the molecular formula C20H21FN6O6S and a molecular weight of 492.49 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3,4-dihydropyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3,4-dihydropyrazole-3,5-dicarboxamide
PubChem CID43057090
Molecular FormulaC20H21FN6O6S
Molecular Weight492.49 g/mol
Exact Mass492.12
IUPAC Name2-(4-fluorophenyl)-5-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESCS(=O)(=O)c1ccc(NCCNC(=O)C2=NN(c3ccc(F)cc3)C(C(N)=O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H21FN6O6S/c1-34(32,33)14-6-7-15(17(10-14)27(30)31)23-8-9-24-20(29)16-11-18(19(22)28)26(25-16)13-4-2-12(21)3-5-13/h2-7,10,18,23H,8-9,11H2,1H3,(H2,22,28)(H,24,29)
InChIKeyKXKHDSQTGCXRCH-UHFFFAOYSA-N
XLogP0.79
TPSA177.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.49
LogP ≤ 50.79
H-Bond Donors ≤ 53
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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Related Compounds

2-bromo-5-fluoro-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 27336507
5-N-(4-ethyl-3-nitrophenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 86928208
2-fluoro-5-(methylsulfamoyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 55430274
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(4-pyrrol-1-ylphenyl)acetamide
CID 46547039
5-(2-methylpropyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1H-pyrazole-3-carboxamide
CID 55914121
5-acetyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-3-carboxamide
CID 134102072
2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide
CID 43552379
2-cyclohexyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
CID 46628552
2-hydroxy-4-methyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 31644062
2-(aminomethyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119694581
2-(difluoromethylsulfanyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyridine-3-carboxamide
CID 24551377
5-N-(4-methylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 55561159

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3,4-dihydropyrazole-3,5-dicarboxamide?
The IUPAC name of 2-(4-fluorophenyl)-5-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3,4-dihydropyrazole-3,5-dicarboxamide (CID 43057090) is 2-(4-fluorophenyl)-5-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3,4-dihydropyrazole-3,5-dicarboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-5-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3,4-dihydropyrazole-3,5-dicarboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-5-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3,4-dihydropyrazole-3,5-dicarboxamide is CS(=O)(=O)c1ccc(NCCNC(=O)C2=NN(c3ccc(F)cc3)C(C(N)=O)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-fluorophenyl)-5-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3,4-dihydropyrazole-3,5-dicarboxamide?
The InChIKey is KXKHDSQTGCXRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O6S/c1-34(32,33)14-6-7-15(17(10-14)27(30)31)23-8-9-24-20(29)16-11-18(19(22)28)26(25-16)13-4-2-12(21)3-5-13/h2-7,10,18,23H,8-9,11H2,1H3,(H2,22,28)(H,24,29).
What are the key properties of 2-(4-fluorophenyl)-5-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3,4-dihydropyrazole-3,5-dicarboxamide?
2-(4-fluorophenyl)-5-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3,4-dihydropyrazole-3,5-dicarboxamide has a molecular weight of 492.49 g/mol, XLogP of 0.79, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3,4-dihydropyrazole-3,5-dicarboxamide is sourced from PubChem (CID 43057090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).