3-[2,2-difluoroethyl(methyl)amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one

C11H16F2N4O — CID 84590609

IUPAC3-[2,2-difluoroethyl(methyl)amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
SMILESCN(CC(F)F)C1CCN(c2cnn(C)c2)C1=O
InChIInChI=1S/C11H16F2N4O/c1-15(7-10(12)13)9-3-4-17(11(9)18)8-5-14-16(2)6-8/h5-6,9-10H,3-4,7H2,1-2H3
InChIKeyIVOODOLCNKDOCK-UHFFFAOYSA-N
MW258.27 g/mol
LogP0.72
Rot. Bonds4

About 3-[2,2-difluoroethyl(methyl)amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one

3-[2,2-difluoroethyl(methyl)amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one (PubChem CID 84590609) has the molecular formula C11H16F2N4O and a molecular weight of 258.27 g/mol. Its IUPAC name is 3-[2,2-difluoroethyl(methyl)amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[2,2-difluoroethyl(methyl)amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
PubChem CID84590609
Molecular FormulaC11H16F2N4O
Molecular Weight258.27 g/mol
Exact Mass258.13
IUPAC Name3-[2,2-difluoroethyl(methyl)amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
SMILESCN(CC(F)F)C1CCN(c2cnn(C)c2)C1=O
InChIInChI=1S/C11H16F2N4O/c1-15(7-10(12)13)9-3-4-17(11(9)18)8-5-14-16(2)6-8/h5-6,9-10H,3-4,7H2,1-2H3
InChIKeyIVOODOLCNKDOCK-UHFFFAOYSA-N
XLogP0.72
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2,2-difluoroethyl(methyl)amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The IUPAC name of 3-[2,2-difluoroethyl(methyl)amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one (CID 84590609) is 3-[2,2-difluoroethyl(methyl)amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one.
What is the SMILES notation for 3-[2,2-difluoroethyl(methyl)amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The canonical SMILES for 3-[2,2-difluoroethyl(methyl)amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one is CN(CC(F)F)C1CCN(c2cnn(C)c2)C1=O.
What is the InChIKey of 3-[2,2-difluoroethyl(methyl)amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The InChIKey is IVOODOLCNKDOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N4O/c1-15(7-10(12)13)9-3-4-17(11(9)18)8-5-14-16(2)6-8/h5-6,9-10H,3-4,7H2,1-2H3.
What are the key properties of 3-[2,2-difluoroethyl(methyl)amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
3-[2,2-difluoroethyl(methyl)amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one has a molecular weight of 258.27 g/mol, XLogP of 0.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-difluoroethyl(methyl)amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 84590609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).