methyl 7-(1,3-dioxolan-2-yloxyamino)-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carboxylate

C12H14N4O5S — CID 21034790

IUPACmethyl 7-(1,3-dioxolan-2-yloxyamino)-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOC(=O)c1c(SC)nc2ccnn2c1NOC1OCCO1
InChIInChI=1S/C12H14N4O5S/c1-18-11(17)8-9(15-21-12-19-5-6-20-12)16-7(3-4-13-16)14-10(8)22-2/h3-4,12,15H,5-6H2,1-2H3
InChIKeyZFGRXQWQJKPKJT-UHFFFAOYSA-N
MW326.33 g/mol
LogP0.91
Rot. Bonds5

About methyl 7-(1,3-dioxolan-2-yloxyamino)-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carboxylate

methyl 7-(1,3-dioxolan-2-yloxyamino)-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 21034790) has the molecular formula C12H14N4O5S and a molecular weight of 326.33 g/mol. Its IUPAC name is methyl 7-(1,3-dioxolan-2-yloxyamino)-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-(1,3-dioxolan-2-yloxyamino)-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID21034790
Molecular FormulaC12H14N4O5S
Molecular Weight326.33 g/mol
Exact Mass326.07
IUPAC Namemethyl 7-(1,3-dioxolan-2-yloxyamino)-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOC(=O)c1c(SC)nc2ccnn2c1NOC1OCCO1
InChIInChI=1S/C12H14N4O5S/c1-18-11(17)8-9(15-21-12-19-5-6-20-12)16-7(3-4-13-16)14-10(8)22-2/h3-4,12,15H,5-6H2,1-2H3
InChIKeyZFGRXQWQJKPKJT-UHFFFAOYSA-N
XLogP0.91
TPSA96.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(1,3-dioxolan-2-yloxyamino)-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 7-(1,3-dioxolan-2-yloxyamino)-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carboxylate (CID 21034790) is methyl 7-(1,3-dioxolan-2-yloxyamino)-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 7-(1,3-dioxolan-2-yloxyamino)-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 7-(1,3-dioxolan-2-yloxyamino)-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carboxylate is COC(=O)c1c(SC)nc2ccnn2c1NOC1OCCO1.
What is the InChIKey of methyl 7-(1,3-dioxolan-2-yloxyamino)-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is ZFGRXQWQJKPKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O5S/c1-18-11(17)8-9(15-21-12-19-5-6-20-12)16-7(3-4-13-16)14-10(8)22-2/h3-4,12,15H,5-6H2,1-2H3.
What are the key properties of methyl 7-(1,3-dioxolan-2-yloxyamino)-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carboxylate?
methyl 7-(1,3-dioxolan-2-yloxyamino)-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 326.33 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(1,3-dioxolan-2-yloxyamino)-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21034790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).