tert-butyl N-[[3-methyl-4-[5-(trifluoromethylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]phenyl]methyl]carbamate

C20H25F3N4O4S — CID 165126778

IUPACtert-butyl N-[[3-methyl-4-[5-(trifluoromethylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]phenyl]methyl]carbamate
SMILESCc1cc(CNC(=O)OC(C)(C)C)ccc1-c1cc2n(n1)CCN(S(=O)(=O)C(F)(F)F)C2
InChIInChI=1S/C20H25F3N4O4S/c1-13-9-14(11-24-18(28)31-19(2,3)4)5-6-16(13)17-10-15-12-26(7-8-27(15)25-17)32(29,30)20(21,22)23/h5-6,9-10H,7-8,11-12H2,1-4H3,(H,24,28)
InChIKeyWHKDLJXMGQLGPU-UHFFFAOYSA-N
MW474.51 g/mol
LogP3.55
Rot. Bonds4

About tert-butyl N-[[3-methyl-4-[5-(trifluoromethylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]phenyl]methyl]carbamate

tert-butyl N-[[3-methyl-4-[5-(trifluoromethylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]phenyl]methyl]carbamate (PubChem CID 165126778) has the molecular formula C20H25F3N4O4S and a molecular weight of 474.51 g/mol. Its IUPAC name is tert-butyl N-[[3-methyl-4-[5-(trifluoromethylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-methyl-4-[5-(trifluoromethylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]phenyl]methyl]carbamate
PubChem CID165126778
Molecular FormulaC20H25F3N4O4S
Molecular Weight474.51 g/mol
Exact Mass474.15
IUPAC Nametert-butyl N-[[3-methyl-4-[5-(trifluoromethylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]phenyl]methyl]carbamate
SMILESCc1cc(CNC(=O)OC(C)(C)C)ccc1-c1cc2n(n1)CCN(S(=O)(=O)C(F)(F)F)C2
InChIInChI=1S/C20H25F3N4O4S/c1-13-9-14(11-24-18(28)31-19(2,3)4)5-6-16(13)17-10-15-12-26(7-8-27(15)25-17)32(29,30)20(21,22)23/h5-6,9-10H,7-8,11-12H2,1-4H3,(H,24,28)
InChIKeyWHKDLJXMGQLGPU-UHFFFAOYSA-N
XLogP3.55
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethyl-6-methyl-N-[[2-[5-(trifluoromethylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]pyrimidin-5-yl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide
CID 165126668
tert-butyl N-[[3-methyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methyl]carbamate
CID 66817049
tert-butyl N-[(2-methylindazol-5-yl)methyl]carbamate
CID 155896192
tert-butyl N-[[4-(dimethylsulfamoyl)phenyl]methyl]carbamate
CID 69244104
tert-butyl N-[[4-(benzenesulfonyl)phenyl]methyl]carbamate
CID 146037486
tert-butyl N-[[1-(2-methylphenyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]carbamate
CID 141205583
tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 63787638
4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid
CID 160827228
tert-butyl N-[[3-methyl-4-(2-triphenylsilylsulfanylethyl)phenyl]methyl]carbamate
CID 89113221
tert-butyl N-[[6-(4-acetylpiperazin-1-yl)-5-methyl-3-pyridinyl]methyl]carbamate
CID 102544956
[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl methanesulfonate
CID 15408661
2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 77230394

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-methyl-4-[5-(trifluoromethylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-methyl-4-[5-(trifluoromethylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]phenyl]methyl]carbamate (CID 165126778) is tert-butyl N-[[3-methyl-4-[5-(trifluoromethylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-methyl-4-[5-(trifluoromethylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-methyl-4-[5-(trifluoromethylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]phenyl]methyl]carbamate is Cc1cc(CNC(=O)OC(C)(C)C)ccc1-c1cc2n(n1)CCN(S(=O)(=O)C(F)(F)F)C2.
What is the InChIKey of tert-butyl N-[[3-methyl-4-[5-(trifluoromethylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]phenyl]methyl]carbamate?
The InChIKey is WHKDLJXMGQLGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O4S/c1-13-9-14(11-24-18(28)31-19(2,3)4)5-6-16(13)17-10-15-12-26(7-8-27(15)25-17)32(29,30)20(21,22)23/h5-6,9-10H,7-8,11-12H2,1-4H3,(H,24,28).
What are the key properties of tert-butyl N-[[3-methyl-4-[5-(trifluoromethylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]phenyl]methyl]carbamate?
tert-butyl N-[[3-methyl-4-[5-(trifluoromethylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]phenyl]methyl]carbamate has a molecular weight of 474.51 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-methyl-4-[5-(trifluoromethylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 165126778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).