methyl 5-(2,3-dihydro-1-benzofuran-7-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate

C17H17N3O4 — CID 50969945

IUPACmethyl 5-(2,3-dihydro-1-benzofuran-7-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)CCN(C(=O)c1cccc3c1OCC3)C2
InChIInChI=1S/C17H17N3O4/c1-23-17(22)14-9-12-10-19(6-7-20(12)18-14)16(21)13-4-2-3-11-5-8-24-15(11)13/h2-4,9H,5-8,10H2,1H3
InChIKeyZLGNYLWUABBJAX-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.26
Rot. Bonds2

About methyl 5-(2,3-dihydro-1-benzofuran-7-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate

methyl 5-(2,3-dihydro-1-benzofuran-7-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 50969945) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is methyl 5-(2,3-dihydro-1-benzofuran-7-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2,3-dihydro-1-benzofuran-7-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID50969945
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Namemethyl 5-(2,3-dihydro-1-benzofuran-7-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)CCN(C(=O)c1cccc3c1OCC3)C2
InChIInChI=1S/C17H17N3O4/c1-23-17(22)14-9-12-10-19(6-7-20(12)18-14)16(21)13-4-2-3-11-5-8-24-15(11)13/h2-4,9H,5-8,10H2,1H3
InChIKeyZLGNYLWUABBJAX-UHFFFAOYSA-N
XLogP1.26
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2,3-dihydro-1-benzofuran-7-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-(2,3-dihydro-1-benzofuran-7-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 50969945) is methyl 5-(2,3-dihydro-1-benzofuran-7-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-(2,3-dihydro-1-benzofuran-7-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-(2,3-dihydro-1-benzofuran-7-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate is COC(=O)c1cc2n(n1)CCN(C(=O)c1cccc3c1OCC3)C2.
What is the InChIKey of methyl 5-(2,3-dihydro-1-benzofuran-7-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is ZLGNYLWUABBJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-23-17(22)14-9-12-10-19(6-7-20(12)18-14)16(21)13-4-2-3-11-5-8-24-15(11)13/h2-4,9H,5-8,10H2,1H3.
What are the key properties of methyl 5-(2,3-dihydro-1-benzofuran-7-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
methyl 5-(2,3-dihydro-1-benzofuran-7-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 327.34 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,3-dihydro-1-benzofuran-7-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 50969945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).