6-(difluoromethyl)-6-ethyl-3-(3-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one

C15H17F3N2O — CID 134589596

IUPAC6-(difluoromethyl)-6-ethyl-3-(3-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
SMILESCCC1(C(F)F)CN2CCC(c3cccc(F)c3)N2C1=O
InChIInChI=1S/C15H17F3N2O/c1-2-15(13(17)18)9-19-7-6-12(20(19)14(15)21)10-4-3-5-11(16)8-10/h3-5,8,12-13H,2,6-7,9H2,1H3
InChIKeyRIRNLVZFQSYERZ-UHFFFAOYSA-N
MW298.31 g/mol
LogP2.99
Rot. Bonds3

About 6-(difluoromethyl)-6-ethyl-3-(3-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one

6-(difluoromethyl)-6-ethyl-3-(3-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one (PubChem CID 134589596) has the molecular formula C15H17F3N2O and a molecular weight of 298.31 g/mol. Its IUPAC name is 6-(difluoromethyl)-6-ethyl-3-(3-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one.

Molecular Properties

Compound Name6-(difluoromethyl)-6-ethyl-3-(3-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
PubChem CID134589596
Molecular FormulaC15H17F3N2O
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name6-(difluoromethyl)-6-ethyl-3-(3-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
SMILESCCC1(C(F)F)CN2CCC(c3cccc(F)c3)N2C1=O
InChIInChI=1S/C15H17F3N2O/c1-2-15(13(17)18)9-19-7-6-12(20(19)14(15)21)10-4-3-5-11(16)8-10/h3-5,8,12-13H,2,6-7,9H2,1H3
InChIKeyRIRNLVZFQSYERZ-UHFFFAOYSA-N
XLogP2.99
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-Dimethyl-1-[2-(2,3,5-trifluorophenyl)pyrrolidin-1-yl]butan-1-one
CID 121446384
US11174262, Example 4
CID 135383096
US20240425524, Example 5.2
CID 175664694
2,2,2-Trifluoro-1-[1-(1-phenylethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]ethanone
CID 22647070
1-Tert-butyl-2-(4-fluoro-benzyl)-pyrazolidine-3,5-dione
CID 57434339
1-[(3aS,6aS)-1-[(1R)-1-phenylethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-2,2,2-trifluoroethanone
CID 87137225
1-[(3aR,6aR)-1-[(1R)-1-phenylethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-2,2,2-trifluoroethanone
CID 87137954
1-(1-Benzylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl)-2,2,2-trifluoroethanone
CID 118987357
3,3-Difluoro-2,2-dimethyl-1-(2-phenylpyrrolidin-1-yl)butan-1-one
CID 121446369
1-[2-(3-Fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one
CID 121446476
2-[3-(3-Fluorophenyl)-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-6-yl]acetaldehyde
CID 134589210
3-(3,5-Difluorophenyl)-6-ethyl-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
CID 134589215

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-6-ethyl-3-(3-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one?
The IUPAC name of 6-(difluoromethyl)-6-ethyl-3-(3-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one (CID 134589596) is 6-(difluoromethyl)-6-ethyl-3-(3-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one.
What is the SMILES notation for 6-(difluoromethyl)-6-ethyl-3-(3-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one?
The canonical SMILES for 6-(difluoromethyl)-6-ethyl-3-(3-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one is CCC1(C(F)F)CN2CCC(c3cccc(F)c3)N2C1=O.
What is the InChIKey of 6-(difluoromethyl)-6-ethyl-3-(3-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one?
The InChIKey is RIRNLVZFQSYERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O/c1-2-15(13(17)18)9-19-7-6-12(20(19)14(15)21)10-4-3-5-11(16)8-10/h3-5,8,12-13H,2,6-7,9H2,1H3.
What are the key properties of 6-(difluoromethyl)-6-ethyl-3-(3-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one?
6-(difluoromethyl)-6-ethyl-3-(3-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one has a molecular weight of 298.31 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-6-ethyl-3-(3-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one is sourced from PubChem (CID 134589596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).