tert-butyl 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate

C13H17N3O2 — CID 79496302

IUPACtert-butyl 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCc1cc(C)n2ncc(C(=O)OC(C)(C)C)c2n1
InChIInChI=1S/C13H17N3O2/c1-8-6-9(2)16-11(15-8)10(7-14-16)12(17)18-13(3,4)5/h6-7H,1-5H3
InChIKeyXWJVPDAOGDTZFC-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.30
Rot. Bonds1

About tert-butyl 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate

tert-butyl 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 79496302) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is tert-butyl 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID79496302
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Nametert-butyl 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCc1cc(C)n2ncc(C(=O)OC(C)(C)C)c2n1
InChIInChI=1S/C13H17N3O2/c1-8-6-9(2)16-11(15-8)10(7-14-16)12(17)18-13(3,4)5/h6-7H,1-5H3
InChIKeyXWJVPDAOGDTZFC-UHFFFAOYSA-N
XLogP2.30
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of tert-butyl 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 79496302) is tert-butyl 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for tert-butyl 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for tert-butyl 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate is Cc1cc(C)n2ncc(C(=O)OC(C)(C)C)c2n1.
What is the InChIKey of tert-butyl 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is XWJVPDAOGDTZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-8-6-9(2)16-11(15-8)10(7-14-16)12(17)18-13(3,4)5/h6-7H,1-5H3.
What are the key properties of tert-butyl 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
tert-butyl 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 247.30 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 79496302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).