tert-butyl (6S)-3-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C21H29N5O4S — CID 134182616

IUPACtert-butyl (6S)-3-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESC[C@H]1Cn2ncc(N3CCN(Cc4ccccc4)S3(=O)=O)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H29N5O4S/c1-16-13-25-19(15-24(16)20(27)30-21(2,3)4)18(12-22-25)26-11-10-23(31(26,28)29)14-17-8-6-5-7-9-17/h5-9,12,16H,10-11,13-15H2,1-4H3/t16-/m0/s1
InChIKeyAWBRJEWXDSTEMH-INIZCTEOSA-N
MW447.56 g/mol
LogP2.59
Rot. Bonds3

About tert-butyl (6S)-3-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl (6S)-3-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 134182616) has the molecular formula C21H29N5O4S and a molecular weight of 447.56 g/mol. Its IUPAC name is tert-butyl (6S)-3-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-3-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID134182616
Molecular FormulaC21H29N5O4S
Molecular Weight447.56 g/mol
Exact Mass447.19
IUPAC Nametert-butyl (6S)-3-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESC[C@H]1Cn2ncc(N3CCN(Cc4ccccc4)S3(=O)=O)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H29N5O4S/c1-16-13-25-19(15-24(16)20(27)30-21(2,3)4)18(12-22-25)26-11-10-23(31(26,28)29)14-17-8-6-5-7-9-17/h5-9,12,16H,10-11,13-15H2,1-4H3/t16-/m0/s1
InChIKeyAWBRJEWXDSTEMH-INIZCTEOSA-N
XLogP2.59
TPSA87.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (6S)-3-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate with MolForge

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Related Compounds

tert-butyl (6S)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 134182611
tert-butyl (6S)-3-(3-hydroxy-2-oxo-4-phenylpyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 122420109
tert-butyl 6-methyl-3-(4-methyl-2,5-dioxopiperazin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 145121306
tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 121483852
tert-butyl (6S)-3-[4-(hydroxymethyl)-4-methyl-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 121483890
tert-butyl (6S)-6-methyl-3-(4-methylsulfanyl-2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 131749255
tert-butyl (6S)-3-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 121484393
tert-butyl (6S)-6-methyl-3-[6-oxo-9-(2-oxo-2-phenylmethoxyethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 146206841
tert-butyl (6S)-3-[(4S)-3-[(1R)-2-hydroxy-1-phenylethyl]-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 145440392
tert-butyl (6S)-3-[2-(aminomethyl)-5-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 145440324
tert-butyl (6S)-6-methyl-3-[(2S,3S)-2-methyl-5-oxo-3-pyrimidin-2-yloxypyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 145440402
tert-butyl (6S)-6-methyl-3-[2-oxo-4-(pyrimidin-2-yloxymethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 121484407

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-3-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl (6S)-3-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 134182616) is tert-butyl (6S)-3-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl (6S)-3-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl (6S)-3-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is C[C@H]1Cn2ncc(N3CCN(Cc4ccccc4)S3(=O)=O)c2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (6S)-3-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is AWBRJEWXDSTEMH-INIZCTEOSA-N. The full InChI is InChI=1S/C21H29N5O4S/c1-16-13-25-19(15-24(16)20(27)30-21(2,3)4)18(12-22-25)26-11-10-23(31(26,28)29)14-17-8-6-5-7-9-17/h5-9,12,16H,10-11,13-15H2,1-4H3/t16-/m0/s1.
What are the key properties of tert-butyl (6S)-3-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl (6S)-3-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 447.56 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-3-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 134182616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).