[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate

C23H18FN3O3S — CID 16503716

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESO=C(COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)NCc1ccc(F)cc1
InChIInChI=1S/C23H18FN3O3S/c24-17-10-8-16(9-11-17)14-25-22(28)15-30-23(29)20-13-19(21-7-4-12-31-21)26-27(20)18-5-2-1-3-6-18/h1-13H,14-15H2,(H,25,28)
InChIKeyKTZCDNNXLDNPHE-UHFFFAOYSA-N
MW435.48 g/mol
LogP4.21
Rot. Bonds7

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

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate (PubChem CID 16503716) has the molecular formula C23H18FN3O3S and a molecular weight of 435.48 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
PubChem CID16503716
Molecular FormulaC23H18FN3O3S
Molecular Weight435.48 g/mol
Exact Mass435.11
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESO=C(COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)NCc1ccc(F)cc1
InChIInChI=1S/C23H18FN3O3S/c24-17-10-8-16(9-11-17)14-25-22(28)15-30-23(29)20-13-19(21-7-4-12-31-21)26-27(20)18-5-2-1-3-6-18/h1-13H,14-15H2,(H,25,28)
InChIKeyKTZCDNNXLDNPHE-UHFFFAOYSA-N
XLogP4.21
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate (CID 16503716) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate is O=C(COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)NCc1ccc(F)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The InChIKey is KTZCDNNXLDNPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O3S/c24-17-10-8-16(9-11-17)14-25-22(28)15-30-23(29)20-13-19(21-7-4-12-31-21)26-27(20)18-5-2-1-3-6-18/h1-13H,14-15H2,(H,25,28).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate has a molecular weight of 435.48 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate is sourced from PubChem (CID 16503716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).