5-O-tert-butyl 2-O-ethyl 4-cyano-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxylate

C15H20N4O4 — CID 121229887

IUPAC5-O-tert-butyl 2-O-ethyl 4-cyano-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxylate
SMILESCCOC(=O)c1cc2n(n1)CCN(C(=O)OC(C)(C)C)C2C#N
InChIInChI=1S/C15H20N4O4/c1-5-22-13(20)10-8-11-12(9-16)18(6-7-19(11)17-10)14(21)23-15(2,3)4/h8,12H,5-7H2,1-4H3
InChIKeyZKMNLFXGVMHOPE-UHFFFAOYSA-N
MW320.35 g/mol
LogP1.88
Rot. Bonds2

About 5-O-tert-butyl 2-O-ethyl 4-cyano-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxylate

5-O-tert-butyl 2-O-ethyl 4-cyano-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxylate (PubChem CID 121229887) has the molecular formula C15H20N4O4 and a molecular weight of 320.35 g/mol. Its IUPAC name is 5-O-tert-butyl 2-O-ethyl 4-cyano-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 2-O-ethyl 4-cyano-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxylate
PubChem CID121229887
Molecular FormulaC15H20N4O4
Molecular Weight320.35 g/mol
Exact Mass320.15
IUPAC Name5-O-tert-butyl 2-O-ethyl 4-cyano-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxylate
SMILESCCOC(=O)c1cc2n(n1)CCN(C(=O)OC(C)(C)C)C2C#N
InChIInChI=1S/C15H20N4O4/c1-5-22-13(20)10-8-11-12(9-16)18(6-7-19(11)17-10)14(21)23-15(2,3)4/h8,12H,5-7H2,1-4H3
InChIKeyZKMNLFXGVMHOPE-UHFFFAOYSA-N
XLogP1.88
TPSA97.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 2-O-ethyl 4-cyano-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 2-O-ethyl 4-cyano-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxylate (CID 121229887) is 5-O-tert-butyl 2-O-ethyl 4-cyano-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 2-O-ethyl 4-cyano-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 2-O-ethyl 4-cyano-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxylate is CCOC(=O)c1cc2n(n1)CCN(C(=O)OC(C)(C)C)C2C#N.
What is the InChIKey of 5-O-tert-butyl 2-O-ethyl 4-cyano-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxylate?
The InChIKey is ZKMNLFXGVMHOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O4/c1-5-22-13(20)10-8-11-12(9-16)18(6-7-19(11)17-10)14(21)23-15(2,3)4/h8,12H,5-7H2,1-4H3.
What are the key properties of 5-O-tert-butyl 2-O-ethyl 4-cyano-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxylate?
5-O-tert-butyl 2-O-ethyl 4-cyano-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxylate has a molecular weight of 320.35 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 2-O-ethyl 4-cyano-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxylate is sourced from PubChem (CID 121229887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).