2-(2-fluorophenyl)-2-(3-oxopyrazolidin-1-yl)acetonitrile

C11H10FN3O — CID 154713681

IUPAC2-(2-fluorophenyl)-2-(3-oxopyrazolidin-1-yl)acetonitrile
SMILESN#CC(c1ccccc1F)N1CCC(=O)N1
InChIInChI=1S/C11H10FN3O/c12-9-4-2-1-3-8(9)10(7-13)15-6-5-11(16)14-15/h1-4,10H,5-6H2,(H,14,16)
InChIKeyLQNGAQFHWRLUFJ-UHFFFAOYSA-N
MW219.22 g/mol
LogP1.13
Rot. Bonds2

About 2-(2-fluorophenyl)-2-(3-oxopyrazolidin-1-yl)acetonitrile

2-(2-fluorophenyl)-2-(3-oxopyrazolidin-1-yl)acetonitrile (PubChem CID 154713681) has the molecular formula C11H10FN3O and a molecular weight of 219.22 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-2-(3-oxopyrazolidin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-fluorophenyl)-2-(3-oxopyrazolidin-1-yl)acetonitrile
PubChem CID154713681
Molecular FormulaC11H10FN3O
Molecular Weight219.22 g/mol
Exact Mass219.08
IUPAC Name2-(2-fluorophenyl)-2-(3-oxopyrazolidin-1-yl)acetonitrile
SMILESN#CC(c1ccccc1F)N1CCC(=O)N1
InChIInChI=1S/C11H10FN3O/c12-9-4-2-1-3-8(9)10(7-13)15-6-5-11(16)14-15/h1-4,10H,5-6H2,(H,14,16)
InChIKeyLQNGAQFHWRLUFJ-UHFFFAOYSA-N
XLogP1.13
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.22
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-2-(3-oxopyrazolidin-1-yl)acetonitrile?
The IUPAC name of 2-(2-fluorophenyl)-2-(3-oxopyrazolidin-1-yl)acetonitrile (CID 154713681) is 2-(2-fluorophenyl)-2-(3-oxopyrazolidin-1-yl)acetonitrile.
What is the SMILES notation for 2-(2-fluorophenyl)-2-(3-oxopyrazolidin-1-yl)acetonitrile?
The canonical SMILES for 2-(2-fluorophenyl)-2-(3-oxopyrazolidin-1-yl)acetonitrile is N#CC(c1ccccc1F)N1CCC(=O)N1.
What is the InChIKey of 2-(2-fluorophenyl)-2-(3-oxopyrazolidin-1-yl)acetonitrile?
The InChIKey is LQNGAQFHWRLUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O/c12-9-4-2-1-3-8(9)10(7-13)15-6-5-11(16)14-15/h1-4,10H,5-6H2,(H,14,16).
What are the key properties of 2-(2-fluorophenyl)-2-(3-oxopyrazolidin-1-yl)acetonitrile?
2-(2-fluorophenyl)-2-(3-oxopyrazolidin-1-yl)acetonitrile has a molecular weight of 219.22 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-2-(3-oxopyrazolidin-1-yl)acetonitrile is sourced from PubChem (CID 154713681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).