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

C16H23N3O4 — CID 122420061

IUPACtert-butyl (6S)-3-(3-methoxy-3-oxoprop-1-en-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESC=C(C(=O)OC)c1cnn2c1CN(C(=O)OC(C)(C)C)[C@@H](C)C2
InChIInChI=1S/C16H23N3O4/c1-10-8-19-13(9-18(10)15(21)23-16(3,4)5)12(7-17-19)11(2)14(20)22-6/h7,10H,2,8-9H2,1,3-6H3/t10-/m0/s1
InChIKeyHQGVFICDPDBYDF-JTQLQIEISA-N
MW321.38 g/mol
LogP2.21
Rot. Bonds2

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

tert-butyl (6S)-3-(3-methoxy-3-oxoprop-1-en-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 122420061) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is tert-butyl (6S)-3-(3-methoxy-3-oxoprop-1-en-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-3-(3-methoxy-3-oxoprop-1-en-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID122420061
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Nametert-butyl (6S)-3-(3-methoxy-3-oxoprop-1-en-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESC=C(C(=O)OC)c1cnn2c1CN(C(=O)OC(C)(C)C)[C@@H](C)C2
InChIInChI=1S/C16H23N3O4/c1-10-8-19-13(9-18(10)15(21)23-16(3,4)5)12(7-17-19)11(2)14(20)22-6/h7,10H,2,8-9H2,1,3-6H3/t10-/m0/s1
InChIKeyHQGVFICDPDBYDF-JTQLQIEISA-N
XLogP2.21
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-3-(3-methoxy-3-oxoprop-1-en-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl (6S)-3-(3-methoxy-3-oxoprop-1-en-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 122420061) is tert-butyl (6S)-3-(3-methoxy-3-oxoprop-1-en-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-(3-methoxy-3-oxoprop-1-en-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl (6S)-3-(3-methoxy-3-oxoprop-1-en-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is C=C(C(=O)OC)c1cnn2c1CN(C(=O)OC(C)(C)C)[C@@H](C)C2.
What is the InChIKey of tert-butyl (6S)-3-(3-methoxy-3-oxoprop-1-en-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is HQGVFICDPDBYDF-JTQLQIEISA-N. The full InChI is InChI=1S/C16H23N3O4/c1-10-8-19-13(9-18(10)15(21)23-16(3,4)5)12(7-17-19)11(2)14(20)22-6/h7,10H,2,8-9H2,1,3-6H3/t10-/m0/s1.
What are the key properties of tert-butyl (6S)-3-(3-methoxy-3-oxoprop-1-en-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl (6S)-3-(3-methoxy-3-oxoprop-1-en-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 321.38 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-3-(3-methoxy-3-oxoprop-1-en-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 122420061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).