[2-(2-fluoroanilino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate

C24H18FN3O3 — CID 7842116

IUPAC[2-(2-fluoroanilino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
SMILESO=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)Nc1ccccc1F
InChIInChI=1S/C24H18FN3O3/c25-20-13-7-8-14-21(20)26-22(29)16-31-24(30)19-15-28(18-11-5-2-6-12-18)27-23(19)17-9-3-1-4-10-17/h1-15H,16H2,(H,26,29)
InChIKeyIZMRLUWXXLIJKL-UHFFFAOYSA-N
MW415.42 g/mol
LogP4.47
Rot. Bonds6

About [2-(2-fluoroanilino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate

[2-(2-fluoroanilino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate (PubChem CID 7842116) has the molecular formula C24H18FN3O3 and a molecular weight of 415.42 g/mol. Its IUPAC name is [2-(2-fluoroanilino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2-fluoroanilino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
PubChem CID7842116
Molecular FormulaC24H18FN3O3
Molecular Weight415.42 g/mol
Exact Mass415.13
IUPAC Name[2-(2-fluoroanilino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
SMILESO=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)Nc1ccccc1F
InChIInChI=1S/C24H18FN3O3/c25-20-13-7-8-14-21(20)26-22(29)16-31-24(30)19-15-28(18-11-5-2-6-12-18)27-23(19)17-9-3-1-4-10-17/h1-15H,16H2,(H,26,29)
InChIKeyIZMRLUWXXLIJKL-UHFFFAOYSA-N
XLogP4.47
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate?
The IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate (CID 7842116) is [2-(2-fluoroanilino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(2-fluoroanilino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate?
The canonical SMILES for [2-(2-fluoroanilino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate is O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)Nc1ccccc1F.
What is the InChIKey of [2-(2-fluoroanilino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate?
The InChIKey is IZMRLUWXXLIJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O3/c25-20-13-7-8-14-21(20)26-22(29)16-31-24(30)19-15-28(18-11-5-2-6-12-18)27-23(19)17-9-3-1-4-10-17/h1-15H,16H2,(H,26,29).
What are the key properties of [2-(2-fluoroanilino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate?
[2-(2-fluoroanilino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate has a molecular weight of 415.42 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoroanilino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate is sourced from PubChem (CID 7842116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).