2-(3-oxopyrazolidin-1-yl)-3-(trifluoromethyl)benzonitrile

C11H8F3N3O — CID 66734718

IUPAC2-(3-oxopyrazolidin-1-yl)-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1cccc(C(F)(F)F)c1N1CCC(=O)N1
InChIInChI=1S/C11H8F3N3O/c12-11(13,14)8-3-1-2-7(6-15)10(8)17-5-4-9(18)16-17/h1-3H,4-5H2,(H,16,18)
InChIKeyHQSIUAMUALWZAZ-UHFFFAOYSA-N
MW255.20 g/mol
LogP1.82
Rot. Bonds1

About 2-(3-oxopyrazolidin-1-yl)-3-(trifluoromethyl)benzonitrile

2-(3-oxopyrazolidin-1-yl)-3-(trifluoromethyl)benzonitrile (PubChem CID 66734718) has the molecular formula C11H8F3N3O and a molecular weight of 255.20 g/mol. Its IUPAC name is 2-(3-oxopyrazolidin-1-yl)-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(3-oxopyrazolidin-1-yl)-3-(trifluoromethyl)benzonitrile
PubChem CID66734718
Molecular FormulaC11H8F3N3O
Molecular Weight255.20 g/mol
Exact Mass255.06
IUPAC Name2-(3-oxopyrazolidin-1-yl)-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1cccc(C(F)(F)F)c1N1CCC(=O)N1
InChIInChI=1S/C11H8F3N3O/c12-11(13,14)8-3-1-2-7(6-15)10(8)17-5-4-9(18)16-17/h1-3H,4-5H2,(H,16,18)
InChIKeyHQSIUAMUALWZAZ-UHFFFAOYSA-N
XLogP1.82
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.20
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxopyrazolidin-1-yl)-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(3-oxopyrazolidin-1-yl)-3-(trifluoromethyl)benzonitrile (CID 66734718) is 2-(3-oxopyrazolidin-1-yl)-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(3-oxopyrazolidin-1-yl)-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(3-oxopyrazolidin-1-yl)-3-(trifluoromethyl)benzonitrile is N#Cc1cccc(C(F)(F)F)c1N1CCC(=O)N1.
What is the InChIKey of 2-(3-oxopyrazolidin-1-yl)-3-(trifluoromethyl)benzonitrile?
The InChIKey is HQSIUAMUALWZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O/c12-11(13,14)8-3-1-2-7(6-15)10(8)17-5-4-9(18)16-17/h1-3H,4-5H2,(H,16,18).
What are the key properties of 2-(3-oxopyrazolidin-1-yl)-3-(trifluoromethyl)benzonitrile?
2-(3-oxopyrazolidin-1-yl)-3-(trifluoromethyl)benzonitrile has a molecular weight of 255.20 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxopyrazolidin-1-yl)-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 66734718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).