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

C15H17F3N2O — CID 134589689

IUPAC6-(2,2-difluoroethyl)-3-(3-fluorophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
SMILESCC1(CC(F)F)CN2CCC(c3cccc(F)c3)N2C1=O
InChIInChI=1S/C15H17F3N2O/c1-15(8-13(17)18)9-19-6-5-12(20(19)14(15)21)10-3-2-4-11(16)7-10/h2-4,7,12-13H,5-6,8-9H2,1H3
InChIKeyRZNDYTQHWIRUFW-UHFFFAOYSA-N
MW298.31 g/mol
LogP2.99
Rot. Bonds3

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

6-(2,2-difluoroethyl)-3-(3-fluorophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one (PubChem CID 134589689) has the molecular formula C15H17F3N2O and a molecular weight of 298.31 g/mol. Its IUPAC name is 6-(2,2-difluoroethyl)-3-(3-fluorophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one.

Molecular Properties

Compound Name6-(2,2-difluoroethyl)-3-(3-fluorophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
PubChem CID134589689
Molecular FormulaC15H17F3N2O
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name6-(2,2-difluoroethyl)-3-(3-fluorophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
SMILESCC1(CC(F)F)CN2CCC(c3cccc(F)c3)N2C1=O
InChIInChI=1S/C15H17F3N2O/c1-15(8-13(17)18)9-19-6-5-12(20(19)14(15)21)10-3-2-4-11(16)7-10/h2-4,7,12-13H,5-6,8-9H2,1H3
InChIKeyRZNDYTQHWIRUFW-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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Frequently Asked Questions

What is the IUPAC name of 6-(2,2-difluoroethyl)-3-(3-fluorophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one?
The IUPAC name of 6-(2,2-difluoroethyl)-3-(3-fluorophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one (CID 134589689) is 6-(2,2-difluoroethyl)-3-(3-fluorophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one.
What is the SMILES notation for 6-(2,2-difluoroethyl)-3-(3-fluorophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one?
The canonical SMILES for 6-(2,2-difluoroethyl)-3-(3-fluorophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one is CC1(CC(F)F)CN2CCC(c3cccc(F)c3)N2C1=O.
What is the InChIKey of 6-(2,2-difluoroethyl)-3-(3-fluorophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one?
The InChIKey is RZNDYTQHWIRUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O/c1-15(8-13(17)18)9-19-6-5-12(20(19)14(15)21)10-3-2-4-11(16)7-10/h2-4,7,12-13H,5-6,8-9H2,1H3.
What are the key properties of 6-(2,2-difluoroethyl)-3-(3-fluorophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one?
6-(2,2-difluoroethyl)-3-(3-fluorophenyl)-6-methyl-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-(2,2-difluoroethyl)-3-(3-fluorophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one is sourced from PubChem (CID 134589689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).