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

C17H25N3O5 — CID 140734143

IUPACtert-butyl (6S)-3-[5-(hydroxymethyl)-2-oxooxolan-3-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESC[C@H]1Cn2ncc(C3CC(CO)OC3=O)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25N3O5/c1-10-7-20-14(8-19(10)16(23)25-17(2,3)4)13(6-18-20)12-5-11(9-21)24-15(12)22/h6,10-12,21H,5,7-9H2,1-4H3/t10-,11?,12?/m0/s1
InChIKeyVDYZGGSGZGHJJF-UNXYVOJBSA-N
MW351.40 g/mol
LogP1.41
Rot. Bonds2

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

tert-butyl (6S)-3-[5-(hydroxymethyl)-2-oxooxolan-3-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 140734143) has the molecular formula C17H25N3O5 and a molecular weight of 351.40 g/mol. Its IUPAC name is tert-butyl (6S)-3-[5-(hydroxymethyl)-2-oxooxolan-3-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-3-[5-(hydroxymethyl)-2-oxooxolan-3-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID140734143
Molecular FormulaC17H25N3O5
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Nametert-butyl (6S)-3-[5-(hydroxymethyl)-2-oxooxolan-3-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESC[C@H]1Cn2ncc(C3CC(CO)OC3=O)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25N3O5/c1-10-7-20-14(8-19(10)16(23)25-17(2,3)4)13(6-18-20)12-5-11(9-21)24-15(12)22/h6,10-12,21H,5,7-9H2,1-4H3/t10-,11?,12?/m0/s1
InChIKeyVDYZGGSGZGHJJF-UNXYVOJBSA-N
XLogP1.41
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-3-[5-(hydroxymethyl)-2-oxooxolan-3-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl (6S)-3-[5-(hydroxymethyl)-2-oxooxolan-3-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 140734143) is tert-butyl (6S)-3-[5-(hydroxymethyl)-2-oxooxolan-3-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-(hydroxymethyl)-2-oxooxolan-3-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl (6S)-3-[5-(hydroxymethyl)-2-oxooxolan-3-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is C[C@H]1Cn2ncc(C3CC(CO)OC3=O)c2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (6S)-3-[5-(hydroxymethyl)-2-oxooxolan-3-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is VDYZGGSGZGHJJF-UNXYVOJBSA-N. The full InChI is InChI=1S/C17H25N3O5/c1-10-7-20-14(8-19(10)16(23)25-17(2,3)4)13(6-18-20)12-5-11(9-21)24-15(12)22/h6,10-12,21H,5,7-9H2,1-4H3/t10-,11?,12?/m0/s1.
What are the key properties of tert-butyl (6S)-3-[5-(hydroxymethyl)-2-oxooxolan-3-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl (6S)-3-[5-(hydroxymethyl)-2-oxooxolan-3-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 351.40 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-3-[5-(hydroxymethyl)-2-oxooxolan-3-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 140734143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).