tert-butyl 3,5-diaminoindazole-1-carboxylate

C12H16N4O2 — CID 23571038

IUPACtert-butyl 3,5-diaminoindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(N)c2cc(N)ccc21
InChIInChI=1S/C12H16N4O2/c1-12(2,3)18-11(17)16-9-5-4-7(13)6-8(9)10(14)15-16/h4-6H,13H2,1-3H3,(H2,14,15)
InChIKeyMSBJERVOPNHGAT-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.98
Rot. Bonds

About tert-butyl 3,5-diaminoindazole-1-carboxylate

tert-butyl 3,5-diaminoindazole-1-carboxylate (PubChem CID 23571038) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is tert-butyl 3,5-diaminoindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,5-diaminoindazole-1-carboxylate
PubChem CID23571038
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Nametert-butyl 3,5-diaminoindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(N)c2cc(N)ccc21
InChIInChI=1S/C12H16N4O2/c1-12(2,3)18-11(17)16-9-5-4-7(13)6-8(9)10(14)15-16/h4-6H,13H2,1-3H3,(H2,14,15)
InChIKeyMSBJERVOPNHGAT-UHFFFAOYSA-N
XLogP1.98
TPSA96.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 3,5-diaminoindazole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,5-diaminoindazole-1-carboxylate?
The IUPAC name of tert-butyl 3,5-diaminoindazole-1-carboxylate (CID 23571038) is tert-butyl 3,5-diaminoindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3,5-diaminoindazole-1-carboxylate?
The canonical SMILES for tert-butyl 3,5-diaminoindazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(N)c2cc(N)ccc21.
What is the InChIKey of tert-butyl 3,5-diaminoindazole-1-carboxylate?
The InChIKey is MSBJERVOPNHGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-12(2,3)18-11(17)16-9-5-4-7(13)6-8(9)10(14)15-16/h4-6H,13H2,1-3H3,(H2,14,15).
What are the key properties of tert-butyl 3,5-diaminoindazole-1-carboxylate?
tert-butyl 3,5-diaminoindazole-1-carboxylate has a molecular weight of 248.29 g/mol, XLogP of 1.98, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,5-diaminoindazole-1-carboxylate is sourced from PubChem (CID 23571038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).