(2-oxo-2-pyrrolidin-1-ylethyl) 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate

C22H20FN3O3 — CID 2580818

IUPAC(2-oxo-2-pyrrolidin-1-ylethyl) 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESO=C(OCC(=O)N1CCCC1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C22H20FN3O3/c23-17-10-8-16(9-11-17)21-19(14-26(24-21)18-6-2-1-3-7-18)22(28)29-15-20(27)25-12-4-5-13-25/h1-3,6-11,14H,4-5,12-13,15H2
InChIKeyRQLIPXUHNLACKV-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.46
Rot. Bonds5

About (2-oxo-2-pyrrolidin-1-ylethyl) 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate

(2-oxo-2-pyrrolidin-1-ylethyl) 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 2580818) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is (2-oxo-2-pyrrolidin-1-ylethyl) 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(2-oxo-2-pyrrolidin-1-ylethyl) 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
PubChem CID2580818
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC Name(2-oxo-2-pyrrolidin-1-ylethyl) 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESO=C(OCC(=O)N1CCCC1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C22H20FN3O3/c23-17-10-8-16(9-11-17)21-19(14-26(24-21)18-6-2-1-3-7-18)22(28)29-15-20(27)25-12-4-5-13-25/h1-3,6-11,14H,4-5,12-13,15H2
InChIKeyRQLIPXUHNLACKV-UHFFFAOYSA-N
XLogP3.46
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate (CID 2580818) is (2-oxo-2-pyrrolidin-1-ylethyl) 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for (2-oxo-2-pyrrolidin-1-ylethyl) 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for (2-oxo-2-pyrrolidin-1-ylethyl) 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate is O=C(OCC(=O)N1CCCC1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1.
What is the InChIKey of (2-oxo-2-pyrrolidin-1-ylethyl) 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is RQLIPXUHNLACKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3/c23-17-10-8-16(9-11-17)21-19(14-26(24-21)18-6-2-1-3-7-18)22(28)29-15-20(27)25-12-4-5-13-25/h1-3,6-11,14H,4-5,12-13,15H2.
What are the key properties of (2-oxo-2-pyrrolidin-1-ylethyl) 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
(2-oxo-2-pyrrolidin-1-ylethyl) 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 393.42 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-pyrrolidin-1-ylethyl) 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 2580818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).