(3R,6S)-3-(3,5-difluorophenyl)-6-ethyl-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one

C15H18F2N2O — CID 139545620

IUPAC(3R,6S)-3-(3,5-difluorophenyl)-6-ethyl-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
SMILESCC[C@@]1(C)CN2CC[C@H](c3cc(F)cc(F)c3)N2C1=O
InChIInChI=1S/C15H18F2N2O/c1-3-15(2)9-18-5-4-13(19(18)14(15)20)10-6-11(16)8-12(17)7-10/h6-8,13H,3-5,9H2,1-2H3/t13-,15+/m1/s1
InChIKeyBFRIDMHMEXALBO-HIFRSBDPSA-N
MW280.32 g/mol
LogP2.89
Rot. Bonds2

About (3R,6S)-3-(3,5-difluorophenyl)-6-ethyl-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one

(3R,6S)-3-(3,5-difluorophenyl)-6-ethyl-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one (PubChem CID 139545620) has the molecular formula C15H18F2N2O and a molecular weight of 280.32 g/mol. Its IUPAC name is (3R,6S)-3-(3,5-difluorophenyl)-6-ethyl-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one.

Molecular Properties

Compound Name(3R,6S)-3-(3,5-difluorophenyl)-6-ethyl-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
PubChem CID139545620
Molecular FormulaC15H18F2N2O
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name(3R,6S)-3-(3,5-difluorophenyl)-6-ethyl-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
SMILESCC[C@@]1(C)CN2CC[C@H](c3cc(F)cc(F)c3)N2C1=O
InChIInChI=1S/C15H18F2N2O/c1-3-15(2)9-18-5-4-13(19(18)14(15)20)10-6-11(16)8-12(17)7-10/h6-8,13H,3-5,9H2,1-2H3/t13-,15+/m1/s1
InChIKeyBFRIDMHMEXALBO-HIFRSBDPSA-N
XLogP2.89
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3-(3,5-difluorophenyl)-6-ethyl-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one?
The IUPAC name of (3R,6S)-3-(3,5-difluorophenyl)-6-ethyl-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one (CID 139545620) is (3R,6S)-3-(3,5-difluorophenyl)-6-ethyl-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one.
What is the SMILES notation for (3R,6S)-3-(3,5-difluorophenyl)-6-ethyl-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one?
The canonical SMILES for (3R,6S)-3-(3,5-difluorophenyl)-6-ethyl-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one is CC[C@@]1(C)CN2CC[C@H](c3cc(F)cc(F)c3)N2C1=O.
What is the InChIKey of (3R,6S)-3-(3,5-difluorophenyl)-6-ethyl-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one?
The InChIKey is BFRIDMHMEXALBO-HIFRSBDPSA-N. The full InChI is InChI=1S/C15H18F2N2O/c1-3-15(2)9-18-5-4-13(19(18)14(15)20)10-6-11(16)8-12(17)7-10/h6-8,13H,3-5,9H2,1-2H3/t13-,15+/m1/s1.
What are the key properties of (3R,6S)-3-(3,5-difluorophenyl)-6-ethyl-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one?
(3R,6S)-3-(3,5-difluorophenyl)-6-ethyl-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one has a molecular weight of 280.32 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3-(3,5-difluorophenyl)-6-ethyl-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one is sourced from PubChem (CID 139545620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).