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

C13H17N3O5 — CID 95131844

IUPACmethyl 5-[(2S)-1,4-dioxane-2-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)CCN(C(=O)[C@@H]1COCCO1)C2
InChIInChI=1S/C13H17N3O5/c1-19-13(18)10-6-9-7-15(2-3-16(9)14-10)12(17)11-8-20-4-5-21-11/h6,11H,2-5,7-8H2,1H3/t11-/m0/s1
InChIKeyBNSCANJDORYHLE-NSHDSACASA-N
MW295.30 g/mol
LogP-0.57
Rot. Bonds2

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

methyl 5-[(2S)-1,4-dioxane-2-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 95131844) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is methyl 5-[(2S)-1,4-dioxane-2-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2S)-1,4-dioxane-2-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID95131844
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Namemethyl 5-[(2S)-1,4-dioxane-2-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)CCN(C(=O)[C@@H]1COCCO1)C2
InChIInChI=1S/C13H17N3O5/c1-19-13(18)10-6-9-7-15(2-3-16(9)14-10)12(17)11-8-20-4-5-21-11/h6,11H,2-5,7-8H2,1H3/t11-/m0/s1
InChIKeyBNSCANJDORYHLE-NSHDSACASA-N
XLogP-0.57
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 5-0.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 5-[(2S)-1,4-dioxane-2-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2S)-1,4-dioxane-2-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[(2S)-1,4-dioxane-2-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 95131844) is methyl 5-[(2S)-1,4-dioxane-2-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[(2S)-1,4-dioxane-2-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[(2S)-1,4-dioxane-2-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate is COC(=O)c1cc2n(n1)CCN(C(=O)[C@@H]1COCCO1)C2.
What is the InChIKey of methyl 5-[(2S)-1,4-dioxane-2-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is BNSCANJDORYHLE-NSHDSACASA-N. The full InChI is InChI=1S/C13H17N3O5/c1-19-13(18)10-6-9-7-15(2-3-16(9)14-10)12(17)11-8-20-4-5-21-11/h6,11H,2-5,7-8H2,1H3/t11-/m0/s1.
What are the key properties of methyl 5-[(2S)-1,4-dioxane-2-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
methyl 5-[(2S)-1,4-dioxane-2-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 295.30 g/mol, XLogP of -0.57, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2S)-1,4-dioxane-2-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 95131844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).