tert-butyl (3S)-4-(8-chloro-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-4-yl)-3-ethylpiperazine-1-carboxylate

C17H25ClN6O4S — CID 140783560

IUPACtert-butyl (3S)-4-(8-chloro-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-4-yl)-3-ethylpiperazine-1-carboxylate
SMILESCC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(S(C)(=O)=O)nc2c(Cl)cnn12
InChIInChI=1S/C17H25ClN6O4S/c1-6-11-10-22(16(25)28-17(2,3)4)7-8-23(11)15-21-14(29(5,26)27)20-13-12(18)9-19-24(13)15/h9,11H,6-8,10H2,1-5H3/t11-/m0/s1
InChIKeyADGXWUNTNRUZHG-NSHDSACASA-N
MW444.95 g/mol
LogP2.02
Rot. Bonds3

About tert-butyl (3S)-4-(8-chloro-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-4-yl)-3-ethylpiperazine-1-carboxylate

tert-butyl (3S)-4-(8-chloro-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-4-yl)-3-ethylpiperazine-1-carboxylate (PubChem CID 140783560) has the molecular formula C17H25ClN6O4S and a molecular weight of 444.95 g/mol. Its IUPAC name is tert-butyl (3S)-4-(8-chloro-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-4-yl)-3-ethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-(8-chloro-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-4-yl)-3-ethylpiperazine-1-carboxylate
PubChem CID140783560
Molecular FormulaC17H25ClN6O4S
Molecular Weight444.95 g/mol
Exact Mass444.13
IUPAC Nametert-butyl (3S)-4-(8-chloro-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-4-yl)-3-ethylpiperazine-1-carboxylate
SMILESCC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(S(C)(=O)=O)nc2c(Cl)cnn12
InChIInChI=1S/C17H25ClN6O4S/c1-6-11-10-22(16(25)28-17(2,3)4)7-8-23(11)15-21-14(29(5,26)27)20-13-12(18)9-19-24(13)15/h9,11H,6-8,10H2,1-5H3/t11-/m0/s1
InChIKeyADGXWUNTNRUZHG-NSHDSACASA-N
XLogP2.02
TPSA110.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.95
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl (3S)-4-(8-chloro-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-4-yl)-3-ethylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-4-(8-chloro-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)-3-methylpiperazine-1-carboxylate
CID 140783558
tert-butyl (3S)-4-(6-amino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3-ethylpiperazine-1-carboxylate
CID 140731421
tert-butyl (3R)-3-ethyl-4-methylsulfonylpiperazine-1-carboxylate
CID 174602342
tert-butyl (3S)-4-(5-chloro-4-methylsulfonylpyrimidin-2-yl)-3-methylpiperazine-1-carboxylate
CID 163367790
tert-butyl (3S)-4-carbonochloridoyl-3-ethylpiperazine-1-carboxylate
CID 87713865
tert-butyl 4-methyl-3-(methylsulfonylmethyl)piperazine-1-carboxylate
CID 137498981
tert-butyl (3S)-4-(7-bromo-6-chloro-8-fluoro-2-methylsulfonylquinazolin-4-yl)-3-methylpiperazine-1-carboxylate
CID 171484065
tert-butyl (5S)-6-(6-chloro-2-methylsulfonylpyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 153213724
tert-butyl 3-(hydroxymethyl)-4-(4-methoxyphenyl)piperazine-1-carboxylate
CID 129053905
4-[[2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 75088591
tert-butyl 3-ethyl-4-propan-2-ylpiperazine-1-carboxylate
CID 170288316
tert-butyl 4-(2-methylsulfonylpyrimidin-5-yl)piperazine-1-carboxylate
CID 168896507

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(8-chloro-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-4-yl)-3-ethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-(8-chloro-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-4-yl)-3-ethylpiperazine-1-carboxylate (CID 140783560) is tert-butyl (3S)-4-(8-chloro-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-4-yl)-3-ethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-(8-chloro-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-4-yl)-3-ethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-(8-chloro-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-4-yl)-3-ethylpiperazine-1-carboxylate is CC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(S(C)(=O)=O)nc2c(Cl)cnn12.
What is the InChIKey of tert-butyl (3S)-4-(8-chloro-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-4-yl)-3-ethylpiperazine-1-carboxylate?
The InChIKey is ADGXWUNTNRUZHG-NSHDSACASA-N. The full InChI is InChI=1S/C17H25ClN6O4S/c1-6-11-10-22(16(25)28-17(2,3)4)7-8-23(11)15-21-14(29(5,26)27)20-13-12(18)9-19-24(13)15/h9,11H,6-8,10H2,1-5H3/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-4-(8-chloro-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-4-yl)-3-ethylpiperazine-1-carboxylate?
tert-butyl (3S)-4-(8-chloro-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-4-yl)-3-ethylpiperazine-1-carboxylate has a molecular weight of 444.95 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(8-chloro-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-4-yl)-3-ethylpiperazine-1-carboxylate is sourced from PubChem (CID 140783560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).