tert-butyl 1,3-dimethylpyrazolo[3,4-d]pyrimidine-4-carboxylate

C12H16N4O2 — CID 73425308

IUPACtert-butyl 1,3-dimethylpyrazolo[3,4-d]pyrimidine-4-carboxylate
SMILESCc1nn(C)c2ncnc(C(=O)OC(C)(C)C)c12
InChIInChI=1S/C12H16N4O2/c1-7-8-9(11(17)18-12(2,3)4)13-6-14-10(8)16(5)15-7/h6H,1-5H3
InChIKeyGMNGHSRULREFKL-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.63
Rot. Bonds1

About tert-butyl 1,3-dimethylpyrazolo[3,4-d]pyrimidine-4-carboxylate

tert-butyl 1,3-dimethylpyrazolo[3,4-d]pyrimidine-4-carboxylate (PubChem CID 73425308) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is tert-butyl 1,3-dimethylpyrazolo[3,4-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,3-dimethylpyrazolo[3,4-d]pyrimidine-4-carboxylate
PubChem CID73425308
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Nametert-butyl 1,3-dimethylpyrazolo[3,4-d]pyrimidine-4-carboxylate
SMILESCc1nn(C)c2ncnc(C(=O)OC(C)(C)C)c12
InChIInChI=1S/C12H16N4O2/c1-7-8-9(11(17)18-12(2,3)4)13-6-14-10(8)16(5)15-7/h6H,1-5H3
InChIKeyGMNGHSRULREFKL-UHFFFAOYSA-N
XLogP1.63
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,3-dimethylpyrazolo[3,4-d]pyrimidine-4-carboxylate?
The IUPAC name of tert-butyl 1,3-dimethylpyrazolo[3,4-d]pyrimidine-4-carboxylate (CID 73425308) is tert-butyl 1,3-dimethylpyrazolo[3,4-d]pyrimidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1,3-dimethylpyrazolo[3,4-d]pyrimidine-4-carboxylate?
The canonical SMILES for tert-butyl 1,3-dimethylpyrazolo[3,4-d]pyrimidine-4-carboxylate is Cc1nn(C)c2ncnc(C(=O)OC(C)(C)C)c12.
What is the InChIKey of tert-butyl 1,3-dimethylpyrazolo[3,4-d]pyrimidine-4-carboxylate?
The InChIKey is GMNGHSRULREFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-7-8-9(11(17)18-12(2,3)4)13-6-14-10(8)16(5)15-7/h6H,1-5H3.
What are the key properties of tert-butyl 1,3-dimethylpyrazolo[3,4-d]pyrimidine-4-carboxylate?
tert-butyl 1,3-dimethylpyrazolo[3,4-d]pyrimidine-4-carboxylate has a molecular weight of 248.29 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,3-dimethylpyrazolo[3,4-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 73425308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).