tert-butyl 3-amino-5-cyclobutylpyrazole-1-carboxylate

C12H19N3O2 — CID 11436320

IUPACtert-butyl 3-amino-5-cyclobutylpyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(N)cc1C1CCC1
InChIInChI=1S/C12H19N3O2/c1-12(2,3)17-11(16)15-9(7-10(13)14-15)8-5-4-6-8/h7-8H,4-6H2,1-3H3,(H2,13,14)
InChIKeyNKJHJPQRXMBBDS-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.52
Rot. Bonds1

About tert-butyl 3-amino-5-cyclobutylpyrazole-1-carboxylate

tert-butyl 3-amino-5-cyclobutylpyrazole-1-carboxylate (PubChem CID 11436320) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is tert-butyl 3-amino-5-cyclobutylpyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-5-cyclobutylpyrazole-1-carboxylate
PubChem CID11436320
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Nametert-butyl 3-amino-5-cyclobutylpyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(N)cc1C1CCC1
InChIInChI=1S/C12H19N3O2/c1-12(2,3)17-11(16)15-9(7-10(13)14-15)8-5-4-6-8/h7-8H,4-6H2,1-3H3,(H2,13,14)
InChIKeyNKJHJPQRXMBBDS-UHFFFAOYSA-N
XLogP2.52
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-5-cyclobutylpyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-amino-5-cyclobutylpyrazole-1-carboxylate (CID 11436320) is tert-butyl 3-amino-5-cyclobutylpyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-5-cyclobutylpyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-amino-5-cyclobutylpyrazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(N)cc1C1CCC1.
What is the InChIKey of tert-butyl 3-amino-5-cyclobutylpyrazole-1-carboxylate?
The InChIKey is NKJHJPQRXMBBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-12(2,3)17-11(16)15-9(7-10(13)14-15)8-5-4-6-8/h7-8H,4-6H2,1-3H3,(H2,13,14).
What are the key properties of tert-butyl 3-amino-5-cyclobutylpyrazole-1-carboxylate?
tert-butyl 3-amino-5-cyclobutylpyrazole-1-carboxylate has a molecular weight of 237.30 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-5-cyclobutylpyrazole-1-carboxylate is sourced from PubChem (CID 11436320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).