ethyl 2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-2-(4-methyl-1,3-dioxetan-2-yl)acetate

C13H14ClN3O4 — CID 89011930

IUPACethyl 2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-2-(4-methyl-1,3-dioxetan-2-yl)acetate
SMILESCCOC(=O)C(c1cc(Cl)nc2ccnn12)C1OC(C)O1
InChIInChI=1S/C13H14ClN3O4/c1-3-19-12(18)11(13-20-7(2)21-13)8-6-9(14)16-10-4-5-15-17(8)10/h4-7,11,13H,3H2,1-2H3
InChIKeyIDCXMDSPGKJYLC-UHFFFAOYSA-N
MW311.73 g/mol
LogP1.75
Rot. Bonds4

About ethyl 2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-2-(4-methyl-1,3-dioxetan-2-yl)acetate

ethyl 2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-2-(4-methyl-1,3-dioxetan-2-yl)acetate (PubChem CID 89011930) has the molecular formula C13H14ClN3O4 and a molecular weight of 311.73 g/mol. Its IUPAC name is ethyl 2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-2-(4-methyl-1,3-dioxetan-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-2-(4-methyl-1,3-dioxetan-2-yl)acetate
PubChem CID89011930
Molecular FormulaC13H14ClN3O4
Molecular Weight311.73 g/mol
Exact Mass311.07
IUPAC Nameethyl 2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-2-(4-methyl-1,3-dioxetan-2-yl)acetate
SMILESCCOC(=O)C(c1cc(Cl)nc2ccnn12)C1OC(C)O1
InChIInChI=1S/C13H14ClN3O4/c1-3-19-12(18)11(13-20-7(2)21-13)8-6-9(14)16-10-4-5-15-17(8)10/h4-7,11,13H,3H2,1-2H3
InChIKeyIDCXMDSPGKJYLC-UHFFFAOYSA-N
XLogP1.75
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-2-(4-methyl-1,3-dioxetan-2-yl)acetate?
The IUPAC name of ethyl 2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-2-(4-methyl-1,3-dioxetan-2-yl)acetate (CID 89011930) is ethyl 2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-2-(4-methyl-1,3-dioxetan-2-yl)acetate.
What is the SMILES notation for ethyl 2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-2-(4-methyl-1,3-dioxetan-2-yl)acetate?
The canonical SMILES for ethyl 2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-2-(4-methyl-1,3-dioxetan-2-yl)acetate is CCOC(=O)C(c1cc(Cl)nc2ccnn12)C1OC(C)O1.
What is the InChIKey of ethyl 2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-2-(4-methyl-1,3-dioxetan-2-yl)acetate?
The InChIKey is IDCXMDSPGKJYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O4/c1-3-19-12(18)11(13-20-7(2)21-13)8-6-9(14)16-10-4-5-15-17(8)10/h4-7,11,13H,3H2,1-2H3.
What are the key properties of ethyl 2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-2-(4-methyl-1,3-dioxetan-2-yl)acetate?
ethyl 2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-2-(4-methyl-1,3-dioxetan-2-yl)acetate has a molecular weight of 311.73 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-2-(4-methyl-1,3-dioxetan-2-yl)acetate is sourced from PubChem (CID 89011930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).