[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate

C22H15FN4O5S — CID 2438020

IUPAC[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESO=C(COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C22H15FN4O5S/c23-16-9-8-14(11-18(16)27(30)31)24-21(28)13-32-22(29)19-12-17(20-7-4-10-33-20)25-26(19)15-5-2-1-3-6-15/h1-12H,13H2,(H,24,28)
InChIKeyKLKKFPVJANJVKH-UHFFFAOYSA-N
MW466.45 g/mol
LogP4.44
Rot. Bonds7

About [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate

[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate (PubChem CID 2438020) has the molecular formula C22H15FN4O5S and a molecular weight of 466.45 g/mol. Its IUPAC name is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
PubChem CID2438020
Molecular FormulaC22H15FN4O5S
Molecular Weight466.45 g/mol
Exact Mass466.07
IUPAC Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESO=C(COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C22H15FN4O5S/c23-16-9-8-14(11-18(16)27(30)31)24-21(28)13-32-22(29)19-12-17(20-7-4-10-33-20)25-26(19)15-5-2-1-3-6-15/h1-12H,13H2,(H,24,28)
InChIKeyKLKKFPVJANJVKH-UHFFFAOYSA-N
XLogP4.44
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate (CID 2438020) is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate.
What is the SMILES notation for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The canonical SMILES for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate is O=C(COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The InChIKey is KLKKFPVJANJVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN4O5S/c23-16-9-8-14(11-18(16)27(30)31)24-21(28)13-32-22(29)19-12-17(20-7-4-10-33-20)25-26(19)15-5-2-1-3-6-15/h1-12H,13H2,(H,24,28).
What are the key properties of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate has a molecular weight of 466.45 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate is sourced from PubChem (CID 2438020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).