(3-amino-5-cyanoindazol-1-yl) tert-butyl carbonate

C13H14N4O3 — CID 68957901

IUPAC(3-amino-5-cyanoindazol-1-yl) tert-butyl carbonate
SMILESCC(C)(C)OC(=O)On1nc(N)c2cc(C#N)ccc21
InChIInChI=1S/C13H14N4O3/c1-13(2,3)19-12(18)20-17-10-5-4-8(7-14)6-9(10)11(15)16-17/h4-6H,1-3H3,(H2,15,16)
InChIKeyXHUAMVRBMSQOHU-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.85
Rot. Bonds1

About (3-amino-5-cyanoindazol-1-yl) tert-butyl carbonate

(3-amino-5-cyanoindazol-1-yl) tert-butyl carbonate (PubChem CID 68957901) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is (3-amino-5-cyanoindazol-1-yl) tert-butyl carbonate.

Molecular Properties

Compound Name(3-amino-5-cyanoindazol-1-yl) tert-butyl carbonate
PubChem CID68957901
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name(3-amino-5-cyanoindazol-1-yl) tert-butyl carbonate
SMILESCC(C)(C)OC(=O)On1nc(N)c2cc(C#N)ccc21
InChIInChI=1S/C13H14N4O3/c1-13(2,3)19-12(18)20-17-10-5-4-8(7-14)6-9(10)11(15)16-17/h4-6H,1-3H3,(H2,15,16)
InChIKeyXHUAMVRBMSQOHU-UHFFFAOYSA-N
XLogP1.85
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-amino-5-cyanoindazol-1-yl) tert-butyl carbonate?
The IUPAC name of (3-amino-5-cyanoindazol-1-yl) tert-butyl carbonate (CID 68957901) is (3-amino-5-cyanoindazol-1-yl) tert-butyl carbonate.
What is the SMILES notation for (3-amino-5-cyanoindazol-1-yl) tert-butyl carbonate?
The canonical SMILES for (3-amino-5-cyanoindazol-1-yl) tert-butyl carbonate is CC(C)(C)OC(=O)On1nc(N)c2cc(C#N)ccc21.
What is the InChIKey of (3-amino-5-cyanoindazol-1-yl) tert-butyl carbonate?
The InChIKey is XHUAMVRBMSQOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-13(2,3)19-12(18)20-17-10-5-4-8(7-14)6-9(10)11(15)16-17/h4-6H,1-3H3,(H2,15,16).
What are the key properties of (3-amino-5-cyanoindazol-1-yl) tert-butyl carbonate?
(3-amino-5-cyanoindazol-1-yl) tert-butyl carbonate has a molecular weight of 274.28 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5-cyanoindazol-1-yl) tert-butyl carbonate is sourced from PubChem (CID 68957901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).