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

C16H20ClFN2O — CID 166811130

IUPAC(3S,6S)-6-(2-chloroethyl)-6-ethyl-3-(3-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
SMILESCC[C@]1(CCCl)CN2CC[C@@H](c3cccc(F)c3)N2C1=O
InChIInChI=1S/C16H20ClFN2O/c1-2-16(7-8-17)11-19-9-6-14(20(19)15(16)21)12-4-3-5-13(18)10-12/h3-5,10,14H,2,6-9,11H2,1H3/t14-,16-/m0/s1
InChIKeyRUPUIEXMUGFUDY-HOCLYGCPSA-N
MW310.80 g/mol
LogP3.36
Rot. Bonds4

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

(3S,6S)-6-(2-chloroethyl)-6-ethyl-3-(3-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one (PubChem CID 166811130) has the molecular formula C16H20ClFN2O and a molecular weight of 310.80 g/mol. Its IUPAC name is (3S,6S)-6-(2-chloroethyl)-6-ethyl-3-(3-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one.

Molecular Properties

Compound Name(3S,6S)-6-(2-chloroethyl)-6-ethyl-3-(3-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
PubChem CID166811130
Molecular FormulaC16H20ClFN2O
Molecular Weight310.80 g/mol
Exact Mass310.12
IUPAC Name(3S,6S)-6-(2-chloroethyl)-6-ethyl-3-(3-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
SMILESCC[C@]1(CCCl)CN2CC[C@@H](c3cccc(F)c3)N2C1=O
InChIInChI=1S/C16H20ClFN2O/c1-2-16(7-8-17)11-19-9-6-14(20(19)15(16)21)12-4-3-5-13(18)10-12/h3-5,10,14H,2,6-9,11H2,1H3/t14-,16-/m0/s1
InChIKeyRUPUIEXMUGFUDY-HOCLYGCPSA-N
XLogP3.36
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.80
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (3S,6S)-6-(2-chloroethyl)-6-ethyl-3-(3-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-ethyl-6-(fluoromethyl)-3-(3-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
CID 134600513
(3S)-3-(3-fluorophenyl)-6,6-dimethyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
CID 139545504
6,6-diethyl-3-(4-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
CID 134600445
(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
(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
3-[(3R)-6-ethyl-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-3-yl]-5-fluorobenzonitrile
CID 139545532
(2R,5R,8R)-2-(difluoromethyl)-2-ethyl-5-(3-fluorophenyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 139545562
(2S,5R,8S)-2-(difluoromethyl)-2-ethyl-5-(3-fluorophenyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 134600495

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-(2-chloroethyl)-6-ethyl-3-(3-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one?
The IUPAC name of (3S,6S)-6-(2-chloroethyl)-6-ethyl-3-(3-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one (CID 166811130) is (3S,6S)-6-(2-chloroethyl)-6-ethyl-3-(3-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one.
What is the SMILES notation for (3S,6S)-6-(2-chloroethyl)-6-ethyl-3-(3-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one?
The canonical SMILES for (3S,6S)-6-(2-chloroethyl)-6-ethyl-3-(3-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one is CC[C@]1(CCCl)CN2CC[C@@H](c3cccc(F)c3)N2C1=O.
What is the InChIKey of (3S,6S)-6-(2-chloroethyl)-6-ethyl-3-(3-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one?
The InChIKey is RUPUIEXMUGFUDY-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H20ClFN2O/c1-2-16(7-8-17)11-19-9-6-14(20(19)15(16)21)12-4-3-5-13(18)10-12/h3-5,10,14H,2,6-9,11H2,1H3/t14-,16-/m0/s1.
What are the key properties of (3S,6S)-6-(2-chloroethyl)-6-ethyl-3-(3-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one?
(3S,6S)-6-(2-chloroethyl)-6-ethyl-3-(3-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one has a molecular weight of 310.80 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-(2-chloroethyl)-6-ethyl-3-(3-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one is sourced from PubChem (CID 166811130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).