tert-butyl 4-amino-5-formylpyrazole-1-carboxylate

C9H13N3O3 — CID 138376834

IUPACtert-butyl 4-amino-5-formylpyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc(N)c1C=O
InChIInChI=1S/C9H13N3O3/c1-9(2,3)15-8(14)12-7(5-13)6(10)4-11-12/h4-5H,10H2,1-3H3
InChIKeyXHSFETIEPHRENZ-UHFFFAOYSA-N
MW211.22 g/mol
LogP1.06
Rot. Bonds1

About tert-butyl 4-amino-5-formylpyrazole-1-carboxylate

tert-butyl 4-amino-5-formylpyrazole-1-carboxylate (PubChem CID 138376834) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is tert-butyl 4-amino-5-formylpyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-amino-5-formylpyrazole-1-carboxylate
PubChem CID138376834
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Nametert-butyl 4-amino-5-formylpyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc(N)c1C=O
InChIInChI=1S/C9H13N3O3/c1-9(2,3)15-8(14)12-7(5-13)6(10)4-11-12/h4-5H,10H2,1-3H3
InChIKeyXHSFETIEPHRENZ-UHFFFAOYSA-N
XLogP1.06
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-5-formylpyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-amino-5-formylpyrazole-1-carboxylate (CID 138376834) is tert-butyl 4-amino-5-formylpyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-amino-5-formylpyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-amino-5-formylpyrazole-1-carboxylate is CC(C)(C)OC(=O)n1ncc(N)c1C=O.
What is the InChIKey of tert-butyl 4-amino-5-formylpyrazole-1-carboxylate?
The InChIKey is XHSFETIEPHRENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-9(2,3)15-8(14)12-7(5-13)6(10)4-11-12/h4-5H,10H2,1-3H3.
What are the key properties of tert-butyl 4-amino-5-formylpyrazole-1-carboxylate?
tert-butyl 4-amino-5-formylpyrazole-1-carboxylate has a molecular weight of 211.22 g/mol, XLogP of 1.06, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-5-formylpyrazole-1-carboxylate is sourced from PubChem (CID 138376834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).