4-(3-oxopyrazolidin-1-yl)-3-(trifluoromethyl)benzonitrile

C11H8F3N3O — CID 67364762

IUPAC4-(3-oxopyrazolidin-1-yl)-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCC(=O)N2)c(C(F)(F)F)c1
InChIInChI=1S/C11H8F3N3O/c12-11(13,14)8-5-7(6-15)1-2-9(8)17-4-3-10(18)16-17/h1-2,5H,3-4H2,(H,16,18)
InChIKeyAJGRTDYJOUVVCX-UHFFFAOYSA-N
MW255.20 g/mol
LogP1.82
Rot. Bonds1

About 4-(3-oxopyrazolidin-1-yl)-3-(trifluoromethyl)benzonitrile

4-(3-oxopyrazolidin-1-yl)-3-(trifluoromethyl)benzonitrile (PubChem CID 67364762) has the molecular formula C11H8F3N3O and a molecular weight of 255.20 g/mol. Its IUPAC name is 4-(3-oxopyrazolidin-1-yl)-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(3-oxopyrazolidin-1-yl)-3-(trifluoromethyl)benzonitrile
PubChem CID67364762
Molecular FormulaC11H8F3N3O
Molecular Weight255.20 g/mol
Exact Mass255.06
IUPAC Name4-(3-oxopyrazolidin-1-yl)-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCC(=O)N2)c(C(F)(F)F)c1
InChIInChI=1S/C11H8F3N3O/c12-11(13,14)8-5-7(6-15)1-2-9(8)17-4-3-10(18)16-17/h1-2,5H,3-4H2,(H,16,18)
InChIKeyAJGRTDYJOUVVCX-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 4-(3-oxopyrazolidin-1-yl)-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(3-oxopyrazolidin-1-yl)-3-(trifluoromethyl)benzonitrile (CID 67364762) is 4-(3-oxopyrazolidin-1-yl)-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(3-oxopyrazolidin-1-yl)-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(3-oxopyrazolidin-1-yl)-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2CCC(=O)N2)c(C(F)(F)F)c1.
What is the InChIKey of 4-(3-oxopyrazolidin-1-yl)-3-(trifluoromethyl)benzonitrile?
The InChIKey is AJGRTDYJOUVVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O/c12-11(13,14)8-5-7(6-15)1-2-9(8)17-4-3-10(18)16-17/h1-2,5H,3-4H2,(H,16,18).
What are the key properties of 4-(3-oxopyrazolidin-1-yl)-3-(trifluoromethyl)benzonitrile?
4-(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 4-(3-oxopyrazolidin-1-yl)-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 67364762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).