tert-butyl 5-azido-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate

C12H14N6O2 — CID 121361750

IUPACtert-butyl 5-azido-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCc1cn2ncc(C(=O)OC(C)(C)C)c2nc1N=[N+]=[N-]
InChIInChI=1S/C12H14N6O2/c1-7-6-18-10(15-9(7)16-17-13)8(5-14-18)11(19)20-12(2,3)4/h5-6H,1-4H3
InChIKeyQDYDRQLAPPKNEY-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.93
Rot. Bonds2

About tert-butyl 5-azido-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate

tert-butyl 5-azido-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 121361750) has the molecular formula C12H14N6O2 and a molecular weight of 274.28 g/mol. Its IUPAC name is tert-butyl 5-azido-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-azido-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID121361750
Molecular FormulaC12H14N6O2
Molecular Weight274.28 g/mol
Exact Mass274.12
IUPAC Nametert-butyl 5-azido-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCc1cn2ncc(C(=O)OC(C)(C)C)c2nc1N=[N+]=[N-]
InChIInChI=1S/C12H14N6O2/c1-7-6-18-10(15-9(7)16-17-13)8(5-14-18)11(19)20-12(2,3)4/h5-6H,1-4H3
InChIKeyQDYDRQLAPPKNEY-UHFFFAOYSA-N
XLogP2.93
TPSA105.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-azido-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of tert-butyl 5-azido-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 121361750) is tert-butyl 5-azido-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for tert-butyl 5-azido-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for tert-butyl 5-azido-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate is Cc1cn2ncc(C(=O)OC(C)(C)C)c2nc1N=[N+]=[N-].
What is the InChIKey of tert-butyl 5-azido-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is QDYDRQLAPPKNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O2/c1-7-6-18-10(15-9(7)16-17-13)8(5-14-18)11(19)20-12(2,3)4/h5-6H,1-4H3.
What are the key properties of tert-butyl 5-azido-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
tert-butyl 5-azido-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 274.28 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-azido-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 121361750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).