(3S,6S)-1,3,6-trimethyl-4-[(3-pyrazol-1-ylphenyl)methyl]piperazine-2,5-dione

C17H20N4O2 — CID 165426894

IUPAC(3S,6S)-1,3,6-trimethyl-4-[(3-pyrazol-1-ylphenyl)methyl]piperazine-2,5-dione
SMILESC[C@H]1C(=O)N(Cc2cccc(-n3cccn3)c2)[C@@H](C)C(=O)N1C
InChIInChI=1S/C17H20N4O2/c1-12-17(23)20(13(2)16(22)19(12)3)11-14-6-4-7-15(10-14)21-9-5-8-18-21/h4-10,12-13H,11H2,1-3H3/t12-,13-/m0/s1
InChIKeyCTKPNEKZEPSXAO-STQMWFEESA-N
MW312.37 g/mol
LogP1.45
Rot. Bonds3

About (3S,6S)-1,3,6-trimethyl-4-[(3-pyrazol-1-ylphenyl)methyl]piperazine-2,5-dione

(3S,6S)-1,3,6-trimethyl-4-[(3-pyrazol-1-ylphenyl)methyl]piperazine-2,5-dione (PubChem CID 165426894) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is (3S,6S)-1,3,6-trimethyl-4-[(3-pyrazol-1-ylphenyl)methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-1,3,6-trimethyl-4-[(3-pyrazol-1-ylphenyl)methyl]piperazine-2,5-dione
PubChem CID165426894
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name(3S,6S)-1,3,6-trimethyl-4-[(3-pyrazol-1-ylphenyl)methyl]piperazine-2,5-dione
SMILESC[C@H]1C(=O)N(Cc2cccc(-n3cccn3)c2)[C@@H](C)C(=O)N1C
InChIInChI=1S/C17H20N4O2/c1-12-17(23)20(13(2)16(22)19(12)3)11-14-6-4-7-15(10-14)21-9-5-8-18-21/h4-10,12-13H,11H2,1-3H3/t12-,13-/m0/s1
InChIKeyCTKPNEKZEPSXAO-STQMWFEESA-N
XLogP1.45
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,6S)-1,3,6-trimethyl-4-[(3-pyrazol-1-ylphenyl)methyl]piperazine-2,5-dione 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

(5S)-5-tert-butyl-3-[(3-pyrazol-1-ylphenyl)methyl]imidazolidine-2,4-dione
CID 75472637
(3-pyrazol-1-ylphenyl)methylazanium
CID 3258757
(3S,8aS)-3-methyl-2-[(4-pyrazol-1-ylphenyl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 165424262
(3S,6S)-1-[(4-chloro-3-fluorophenyl)methyl]-3,4,6-trimethylpiperazine-2,5-dione
CID 165422133
(3-pyrazol-1-ylphenyl)methanamine;hydrochloride
CID 52988138
(1S,5R)-6-(3-methylbut-2-enyl)-3-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72881211
(3S,6S)-3,6-dimethyl-1,4-bis(pyridin-3-ylmethyl)piperazine-2,5-dione
CID 155810252
3-methyl-8-[(3-pyrazol-1-ylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70729618
1-[(3-fluorophenyl)methyl]-4-[(3-pyrazol-1-ylphenyl)methyl]piperazine
CID 56897722
1-methyl-4-[[1-[(3-pyrazol-1-ylphenyl)methyl]triazol-4-yl]methyl]piperazine
CID 138056348
2-(2-methyltetrazol-5-yl)-4-[(3-pyrazol-1-ylphenyl)methyl]morpholine
CID 157011317
1,10-dimethyl-4-[(3-pyrazol-1-ylphenyl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72845317

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-1,3,6-trimethyl-4-[(3-pyrazol-1-ylphenyl)methyl]piperazine-2,5-dione?
The IUPAC name of (3S,6S)-1,3,6-trimethyl-4-[(3-pyrazol-1-ylphenyl)methyl]piperazine-2,5-dione (CID 165426894) is (3S,6S)-1,3,6-trimethyl-4-[(3-pyrazol-1-ylphenyl)methyl]piperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-1,3,6-trimethyl-4-[(3-pyrazol-1-ylphenyl)methyl]piperazine-2,5-dione?
The canonical SMILES for (3S,6S)-1,3,6-trimethyl-4-[(3-pyrazol-1-ylphenyl)methyl]piperazine-2,5-dione is C[C@H]1C(=O)N(Cc2cccc(-n3cccn3)c2)[C@@H](C)C(=O)N1C.
What is the InChIKey of (3S,6S)-1,3,6-trimethyl-4-[(3-pyrazol-1-ylphenyl)methyl]piperazine-2,5-dione?
The InChIKey is CTKPNEKZEPSXAO-STQMWFEESA-N. The full InChI is InChI=1S/C17H20N4O2/c1-12-17(23)20(13(2)16(22)19(12)3)11-14-6-4-7-15(10-14)21-9-5-8-18-21/h4-10,12-13H,11H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of (3S,6S)-1,3,6-trimethyl-4-[(3-pyrazol-1-ylphenyl)methyl]piperazine-2,5-dione?
(3S,6S)-1,3,6-trimethyl-4-[(3-pyrazol-1-ylphenyl)methyl]piperazine-2,5-dione has a molecular weight of 312.37 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-1,3,6-trimethyl-4-[(3-pyrazol-1-ylphenyl)methyl]piperazine-2,5-dione is sourced from PubChem (CID 165426894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).