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

C14H17FN2O — CID 139545504

IUPAC(3S)-3-(3-fluorophenyl)-6,6-dimethyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
SMILESCC1(C)CN2CC[C@@H](c3cccc(F)c3)N2C1=O
InChIInChI=1S/C14H17FN2O/c1-14(2)9-16-7-6-12(17(16)13(14)18)10-4-3-5-11(15)8-10/h3-5,8,12H,6-7,9H2,1-2H3/t12-/m0/s1
InChIKeyHHNRRRDXTHRRIC-LBPRGKRZSA-N
MW248.30 g/mol
LogP2.36
Rot. Bonds1

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

(3S)-3-(3-fluorophenyl)-6,6-dimethyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one (PubChem CID 139545504) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is (3S)-3-(3-fluorophenyl)-6,6-dimethyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one.

Molecular Properties

Compound Name(3S)-3-(3-fluorophenyl)-6,6-dimethyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
PubChem CID139545504
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name(3S)-3-(3-fluorophenyl)-6,6-dimethyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
SMILESCC1(C)CN2CC[C@@H](c3cccc(F)c3)N2C1=O
InChIInChI=1S/C14H17FN2O/c1-14(2)9-16-7-6-12(17(16)13(14)18)10-4-3-5-11(15)8-10/h3-5,8,12H,6-7,9H2,1-2H3/t12-/m0/s1
InChIKeyHHNRRRDXTHRRIC-LBPRGKRZSA-N
XLogP2.36
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,6R)-6-(2,2-difluoroethyl)-3-(3-fluorophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
CID 139545638
2-[(3S)-3-(3-fluorophenyl)-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-6-yl]acetonitrile
CID 139545623
6-ethyl-6-(fluoromethyl)-3-(3-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
CID 134600513
(3S,6S)-6-(2-chloroethyl)-6-ethyl-3-(3-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
CID 166811130
(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)-3-(3,4-difluorophenyl)-6-ethyl-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
CID 139545625
(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)-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
6,6-diethyl-3-(4-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
CID 134600445
3-[(3R)-6-ethyl-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-3-yl]-5-fluorobenzonitrile
CID 139545532
(5R,8S)-2-(1,1-difluoroethyl)-5-(3-fluorophenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 134600854

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-fluorophenyl)-6,6-dimethyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one?
The IUPAC name of (3S)-3-(3-fluorophenyl)-6,6-dimethyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one (CID 139545504) is (3S)-3-(3-fluorophenyl)-6,6-dimethyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one.
What is the SMILES notation for (3S)-3-(3-fluorophenyl)-6,6-dimethyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one?
The canonical SMILES for (3S)-3-(3-fluorophenyl)-6,6-dimethyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one is CC1(C)CN2CC[C@@H](c3cccc(F)c3)N2C1=O.
What is the InChIKey of (3S)-3-(3-fluorophenyl)-6,6-dimethyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one?
The InChIKey is HHNRRRDXTHRRIC-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17FN2O/c1-14(2)9-16-7-6-12(17(16)13(14)18)10-4-3-5-11(15)8-10/h3-5,8,12H,6-7,9H2,1-2H3/t12-/m0/s1.
What are the key properties of (3S)-3-(3-fluorophenyl)-6,6-dimethyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one?
(3S)-3-(3-fluorophenyl)-6,6-dimethyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one has a molecular weight of 248.30 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-fluorophenyl)-6,6-dimethyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one is sourced from PubChem (CID 139545504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).