tert-butyl 2-(5-amino-4-cyanopyrazol-1-yl)acetate

C10H14N4O2 — CID 68926068

IUPACtert-butyl 2-(5-amino-4-cyanopyrazol-1-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1ncc(C#N)c1N
InChIInChI=1S/C10H14N4O2/c1-10(2,3)16-8(15)6-14-9(12)7(4-11)5-13-14/h5H,6,12H2,1-3H3
InChIKeyWVNJLWWDXFBRNS-UHFFFAOYSA-N
MW222.25 g/mol
LogP0.68
Rot. Bonds2

About tert-butyl 2-(5-amino-4-cyanopyrazol-1-yl)acetate

tert-butyl 2-(5-amino-4-cyanopyrazol-1-yl)acetate (PubChem CID 68926068) has the molecular formula C10H14N4O2 and a molecular weight of 222.25 g/mol. Its IUPAC name is tert-butyl 2-(5-amino-4-cyanopyrazol-1-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(5-amino-4-cyanopyrazol-1-yl)acetate
PubChem CID68926068
Molecular FormulaC10H14N4O2
Molecular Weight222.25 g/mol
Exact Mass222.11
IUPAC Nametert-butyl 2-(5-amino-4-cyanopyrazol-1-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1ncc(C#N)c1N
InChIInChI=1S/C10H14N4O2/c1-10(2,3)16-8(15)6-14-9(12)7(4-11)5-13-14/h5H,6,12H2,1-3H3
InChIKeyWVNJLWWDXFBRNS-UHFFFAOYSA-N
XLogP0.68
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-amino-4-cyanopyrazol-1-yl)acetate?
The IUPAC name of tert-butyl 2-(5-amino-4-cyanopyrazol-1-yl)acetate (CID 68926068) is tert-butyl 2-(5-amino-4-cyanopyrazol-1-yl)acetate.
What is the SMILES notation for tert-butyl 2-(5-amino-4-cyanopyrazol-1-yl)acetate?
The canonical SMILES for tert-butyl 2-(5-amino-4-cyanopyrazol-1-yl)acetate is CC(C)(C)OC(=O)Cn1ncc(C#N)c1N.
What is the InChIKey of tert-butyl 2-(5-amino-4-cyanopyrazol-1-yl)acetate?
The InChIKey is WVNJLWWDXFBRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2/c1-10(2,3)16-8(15)6-14-9(12)7(4-11)5-13-14/h5H,6,12H2,1-3H3.
What are the key properties of tert-butyl 2-(5-amino-4-cyanopyrazol-1-yl)acetate?
tert-butyl 2-(5-amino-4-cyanopyrazol-1-yl)acetate has a molecular weight of 222.25 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-amino-4-cyanopyrazol-1-yl)acetate is sourced from PubChem (CID 68926068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).