tert-butyl 4-aminoindazole-1-carboxylate

C12H15N3O2 — CID 34176514

IUPACtert-butyl 4-aminoindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2c(N)cccc21
InChIInChI=1S/C12H15N3O2/c1-12(2,3)17-11(16)15-10-6-4-5-9(13)8(10)7-14-15/h4-7H,13H2,1-3H3
InChIKeyLBOHJOLQKZNKFB-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.40
Rot. Bonds

About tert-butyl 4-aminoindazole-1-carboxylate

tert-butyl 4-aminoindazole-1-carboxylate (PubChem CID 34176514) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is tert-butyl 4-aminoindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-aminoindazole-1-carboxylate
PubChem CID34176514
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Nametert-butyl 4-aminoindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2c(N)cccc21
InChIInChI=1S/C12H15N3O2/c1-12(2,3)17-11(16)15-10-6-4-5-9(13)8(10)7-14-15/h4-7H,13H2,1-3H3
InChIKeyLBOHJOLQKZNKFB-UHFFFAOYSA-N
XLogP2.40
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-aminoindazole-1-carboxylate?
The IUPAC name of tert-butyl 4-aminoindazole-1-carboxylate (CID 34176514) is tert-butyl 4-aminoindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-aminoindazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-aminoindazole-1-carboxylate is CC(C)(C)OC(=O)n1ncc2c(N)cccc21.
What is the InChIKey of tert-butyl 4-aminoindazole-1-carboxylate?
The InChIKey is LBOHJOLQKZNKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-12(2,3)17-11(16)15-10-6-4-5-9(13)8(10)7-14-15/h4-7H,13H2,1-3H3.
What are the key properties of tert-butyl 4-aminoindazole-1-carboxylate?
tert-butyl 4-aminoindazole-1-carboxylate has a molecular weight of 233.27 g/mol, XLogP of 2.40, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-aminoindazole-1-carboxylate is sourced from PubChem (CID 34176514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).