2-(3-oxopyrazolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile

C12H10F3N3O — CID 154717961

IUPAC2-(3-oxopyrazolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile
SMILESN#CC(c1cccc(C(F)(F)F)c1)N1CCC(=O)N1
InChIInChI=1S/C12H10F3N3O/c13-12(14,15)9-3-1-2-8(6-9)10(7-16)18-5-4-11(19)17-18/h1-3,6,10H,4-5H2,(H,17,19)
InChIKeyKDSGAOGYIDEXCR-UHFFFAOYSA-N
MW269.23 g/mol
LogP2.01
Rot. Bonds2

About 2-(3-oxopyrazolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile

2-(3-oxopyrazolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile (PubChem CID 154717961) has the molecular formula C12H10F3N3O and a molecular weight of 269.23 g/mol. Its IUPAC name is 2-(3-oxopyrazolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-(3-oxopyrazolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile
PubChem CID154717961
Molecular FormulaC12H10F3N3O
Molecular Weight269.23 g/mol
Exact Mass269.08
IUPAC Name2-(3-oxopyrazolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile
SMILESN#CC(c1cccc(C(F)(F)F)c1)N1CCC(=O)N1
InChIInChI=1S/C12H10F3N3O/c13-12(14,15)9-3-1-2-8(6-9)10(7-16)18-5-4-11(19)17-18/h1-3,6,10H,4-5H2,(H,17,19)
InChIKeyKDSGAOGYIDEXCR-UHFFFAOYSA-N
XLogP2.01
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 52.01
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)-2-[3-(trifluoromethyl)phenyl]acetonitrile?
The IUPAC name of 2-(3-oxopyrazolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile (CID 154717961) is 2-(3-oxopyrazolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-(3-oxopyrazolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile?
The canonical SMILES for 2-(3-oxopyrazolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile is N#CC(c1cccc(C(F)(F)F)c1)N1CCC(=O)N1.
What is the InChIKey of 2-(3-oxopyrazolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile?
The InChIKey is KDSGAOGYIDEXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O/c13-12(14,15)9-3-1-2-8(6-9)10(7-16)18-5-4-11(19)17-18/h1-3,6,10H,4-5H2,(H,17,19).
What are the key properties of 2-(3-oxopyrazolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile?
2-(3-oxopyrazolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile has a molecular weight of 269.23 g/mol, XLogP of 2.01, 2 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)-2-[3-(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 154717961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).