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

C15H17F3N2O — CID 139545638

IUPAC(3R,6R)-6-(2,2-difluoroethyl)-3-(3-fluorophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
SMILESC[C@@]1(CC(F)F)CN2CC[C@H](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/t12-,15-/m1/s1
InChIKeyRZNDYTQHWIRUFW-IUODEOHRSA-N
MW298.31 g/mol
LogP2.99
Rot. Bonds3

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

(3R,6R)-6-(2,2-difluoroethyl)-3-(3-fluorophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one (PubChem CID 139545638) has the molecular formula C15H17F3N2O and a molecular weight of 298.31 g/mol. Its IUPAC name is (3R,6R)-6-(2,2-difluoroethyl)-3-(3-fluorophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one.

Molecular Properties

Compound Name(3R,6R)-6-(2,2-difluoroethyl)-3-(3-fluorophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
PubChem CID139545638
Molecular FormulaC15H17F3N2O
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name(3R,6R)-6-(2,2-difluoroethyl)-3-(3-fluorophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
SMILESC[C@@]1(CC(F)F)CN2CC[C@H](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/t12-,15-/m1/s1
InChIKeyRZNDYTQHWIRUFW-IUODEOHRSA-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-[(3S)-3-(3-fluorophenyl)-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-6-yl]acetonitrile
CID 139545623
(3S)-3-(3-fluorophenyl)-6,6-dimethyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
CID 139545504
6-ethyl-6-(fluoromethyl)-3-(3-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
CID 134600513
(3R,6S)-3-(3,5-difluorophenyl)-6-ethyl-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
CID 139545620
(3S,6S)-6-(2-chloroethyl)-6-ethyl-3-(3-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
CID 166811130
(3S)-6-ethyl-3-(5-fluoro-3-pyridinyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
CID 139545499
(3S,6R)-6-ethyl-3-(5-fluoro-3-pyridinyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
CID 139545635
(3S,6S)-3-(3,4-difluorophenyl)-6-ethyl-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
CID 139545625
(3S)-3-(5-fluoro-3-pyridinyl)-6-methyl-6-(2,2,2-trifluoroethyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
CID 134600443
3-[(3R)-6-ethyl-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-3-yl]-5-fluorobenzonitrile
CID 139545532
(5S,8S)-2-(1,1-difluoroethyl)-5-(3-fluoro-5-methylphenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one;(8S)-2-(1,1-difluoroethyl)-5-(3-fluoro-5-methylphenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one;(8R)-2-(1,1-difluoroethyl)-5-(3-fluoro-5-methylphenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one;5-[(3S)-6-(difluoromethyl)-5-oxo-6-propyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-3-yl]pyridine-3-carbonitrile;5-[(3R,6S)-6-(difluoromethyl)-5-oxo-6-propyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-3-yl]pyridine-3-carbonitrile;(3R)-3-(3-fluorophenyl)-6-(2-fluoropropyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one;(3S)-3-(3-fluorophenyl)-6-(2-fluoropropyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one;3-(3-fluorophenyl)-6-(2-fluoropropyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
CID 158708669
3-[6-(cyclopropylmethyl)-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-3-yl]-5-fluorobenzonitrile
CID 134589322

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-6-(2,2-difluoroethyl)-3-(3-fluorophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one?
The IUPAC name of (3R,6R)-6-(2,2-difluoroethyl)-3-(3-fluorophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one (CID 139545638) is (3R,6R)-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 (3R,6R)-6-(2,2-difluoroethyl)-3-(3-fluorophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one?
The canonical SMILES for (3R,6R)-6-(2,2-difluoroethyl)-3-(3-fluorophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one is C[C@@]1(CC(F)F)CN2CC[C@H](c3cccc(F)c3)N2C1=O.
What is the InChIKey of (3R,6R)-6-(2,2-difluoroethyl)-3-(3-fluorophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one?
The InChIKey is RZNDYTQHWIRUFW-IUODEOHRSA-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/t12-,15-/m1/s1.
What are the key properties of (3R,6R)-6-(2,2-difluoroethyl)-3-(3-fluorophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one?
(3R,6R)-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 (3R,6R)-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 139545638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).