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

C18H25N5O3 — CID 145440301

IUPACtert-butyl (6S)-3-[(2S,3S)-3-cyano-2-methyl-5-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESC[C@H]1Cn2ncc(N3C(=O)C[C@H](C#N)[C@@H]3C)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25N5O3/c1-11-9-22-15(10-21(11)17(25)26-18(3,4)5)14(8-20-22)23-12(2)13(7-19)6-16(23)24/h8,11-13H,6,9-10H2,1-5H3/t11-,12-,13+/m0/s1
InChIKeyJLOWEYGMAVLNQJ-RWMBFGLXSA-N
MW359.43 g/mol
LogP2.29
Rot. Bonds1

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

tert-butyl (6S)-3-[(2S,3S)-3-cyano-2-methyl-5-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 145440301) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is tert-butyl (6S)-3-[(2S,3S)-3-cyano-2-methyl-5-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-3-[(2S,3S)-3-cyano-2-methyl-5-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID145440301
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Nametert-butyl (6S)-3-[(2S,3S)-3-cyano-2-methyl-5-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESC[C@H]1Cn2ncc(N3C(=O)C[C@H](C#N)[C@@H]3C)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25N5O3/c1-11-9-22-15(10-21(11)17(25)26-18(3,4)5)14(8-20-22)23-12(2)13(7-19)6-16(23)24/h8,11-13H,6,9-10H2,1-5H3/t11-,12-,13+/m0/s1
InChIKeyJLOWEYGMAVLNQJ-RWMBFGLXSA-N
XLogP2.29
TPSA91.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (6S)-3-[(2S,3S)-3-cyano-2-methyl-5-oxopyrrolidin-1-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)-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)-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-(4-methylsulfanyl-2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 131749255
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
(6S)-3-(3-cyano-2-methyl-5-oxopyrrolidin-1-yl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 121484394
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-acetamido-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 122420056
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)-3-[(4S)-4-(hydrazinecarbonyl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 135378949
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)-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-3-[(2S,3S)-3-cyano-2-methyl-5-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl (6S)-3-[(2S,3S)-3-cyano-2-methyl-5-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 145440301) is tert-butyl (6S)-3-[(2S,3S)-3-cyano-2-methyl-5-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl (6S)-3-[(2S,3S)-3-cyano-2-methyl-5-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl (6S)-3-[(2S,3S)-3-cyano-2-methyl-5-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is C[C@H]1Cn2ncc(N3C(=O)C[C@H](C#N)[C@@H]3C)c2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (6S)-3-[(2S,3S)-3-cyano-2-methyl-5-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is JLOWEYGMAVLNQJ-RWMBFGLXSA-N. The full InChI is InChI=1S/C18H25N5O3/c1-11-9-22-15(10-21(11)17(25)26-18(3,4)5)14(8-20-22)23-12(2)13(7-19)6-16(23)24/h8,11-13H,6,9-10H2,1-5H3/t11-,12-,13+/m0/s1.
What are the key properties of tert-butyl (6S)-3-[(2S,3S)-3-cyano-2-methyl-5-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl (6S)-3-[(2S,3S)-3-cyano-2-methyl-5-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 359.43 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-3-[(2S,3S)-3-cyano-2-methyl-5-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 145440301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).