2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]isoindole-1,3-dione

C14H11F2N3O2 — CID 86207907

IUPAC2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cnn(CC(F)F)c1
InChIInChI=1S/C14H11F2N3O2/c15-12(16)8-18-6-9(5-17-18)7-19-13(20)10-3-1-2-4-11(10)14(19)21/h1-6,12H,7-8H2
InChIKeyYCYQGTADBWFTKX-UHFFFAOYSA-N
MW291.26 g/mol
LogP1.94
Rot. Bonds4

About 2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]isoindole-1,3-dione

2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]isoindole-1,3-dione (PubChem CID 86207907) has the molecular formula C14H11F2N3O2 and a molecular weight of 291.26 g/mol. Its IUPAC name is 2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]isoindole-1,3-dione
PubChem CID86207907
Molecular FormulaC14H11F2N3O2
Molecular Weight291.26 g/mol
Exact Mass291.08
IUPAC Name2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cnn(CC(F)F)c1
InChIInChI=1S/C14H11F2N3O2/c15-12(16)8-18-6-9(5-17-18)7-19-13(20)10-3-1-2-4-11(10)14(19)21/h1-6,12H,7-8H2
InChIKeyYCYQGTADBWFTKX-UHFFFAOYSA-N
XLogP1.94
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]isoindole-1,3-dione (CID 86207907) is 2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1cnn(CC(F)F)c1.
What is the InChIKey of 2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]isoindole-1,3-dione?
The InChIKey is YCYQGTADBWFTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3O2/c15-12(16)8-18-6-9(5-17-18)7-19-13(20)10-3-1-2-4-11(10)14(19)21/h1-6,12H,7-8H2.
What are the key properties of 2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]isoindole-1,3-dione?
2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]isoindole-1,3-dione has a molecular weight of 291.26 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 86207907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).