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

C17H26N4O3S — CID 131749255

IUPACtert-butyl (6S)-6-methyl-3-(4-methylsulfanyl-2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCSC1CC(=O)N(c2cnn3c2CN(C(=O)OC(C)(C)C)[C@@H](C)C3)C1
InChIInChI=1S/C17H26N4O3S/c1-11-8-21-14(10-19(11)16(23)24-17(2,3)4)13(7-18-21)20-9-12(25-5)6-15(20)22/h7,11-12H,6,8-10H2,1-5H3/t11-,12?/m0/s1
InChIKeyOYTONUMWKVYHBK-PXYINDEMSA-N
MW366.49 g/mol
LogP2.49
Rot. Bonds2

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

tert-butyl (6S)-6-methyl-3-(4-methylsulfanyl-2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 131749255) has the molecular formula C17H26N4O3S and a molecular weight of 366.49 g/mol. Its IUPAC name is tert-butyl (6S)-6-methyl-3-(4-methylsulfanyl-2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-6-methyl-3-(4-methylsulfanyl-2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID131749255
Molecular FormulaC17H26N4O3S
Molecular Weight366.49 g/mol
Exact Mass366.17
IUPAC Nametert-butyl (6S)-6-methyl-3-(4-methylsulfanyl-2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCSC1CC(=O)N(c2cnn3c2CN(C(=O)OC(C)(C)C)[C@@H](C)C3)C1
InChIInChI=1S/C17H26N4O3S/c1-11-8-21-14(10-19(11)16(23)24-17(2,3)4)13(7-18-21)20-9-12(25-5)6-15(20)22/h7,11-12H,6,8-10H2,1-5H3/t11-,12?/m0/s1
InChIKeyOYTONUMWKVYHBK-PXYINDEMSA-N
XLogP2.49
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-6-methyl-3-(4-methylsulfanyl-2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of 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) is tert-butyl (6S)-6-methyl-3-(4-methylsulfanyl-2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl (6S)-6-methyl-3-(4-methylsulfanyl-2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl (6S)-6-methyl-3-(4-methylsulfanyl-2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CSC1CC(=O)N(c2cnn3c2CN(C(=O)OC(C)(C)C)[C@@H](C)C3)C1.
What is the InChIKey of tert-butyl (6S)-6-methyl-3-(4-methylsulfanyl-2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is OYTONUMWKVYHBK-PXYINDEMSA-N. The full InChI is InChI=1S/C17H26N4O3S/c1-11-8-21-14(10-19(11)16(23)24-17(2,3)4)13(7-18-21)20-9-12(25-5)6-15(20)22/h7,11-12H,6,8-10H2,1-5H3/t11-,12?/m0/s1.
What are the key properties of tert-butyl (6S)-6-methyl-3-(4-methylsulfanyl-2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl (6S)-6-methyl-3-(4-methylsulfanyl-2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 366.49 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-6-methyl-3-(4-methylsulfanyl-2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 131749255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).