tert-butyl 3-[(3,5-dibromo-4-isocyanopyrazol-1-yl)methyl]azetidine-1-carboxylate

C13H16Br2N4O2 — CID 164780125

IUPACtert-butyl 3-[(3,5-dibromo-4-isocyanopyrazol-1-yl)methyl]azetidine-1-carboxylate
SMILES[C-]#[N+]c1c(Br)nn(CC2CN(C(=O)OC(C)(C)C)C2)c1Br
InChIInChI=1S/C13H16Br2N4O2/c1-13(2,3)21-12(20)18-5-8(6-18)7-19-11(15)9(16-4)10(14)17-19/h8H,5-7H2,1-3H3
InChIKeyHRIOJZMBJBESPX-UHFFFAOYSA-N
MW420.11 g/mol
LogP3.83
Rot. Bonds2

About tert-butyl 3-[(3,5-dibromo-4-isocyanopyrazol-1-yl)methyl]azetidine-1-carboxylate

tert-butyl 3-[(3,5-dibromo-4-isocyanopyrazol-1-yl)methyl]azetidine-1-carboxylate (PubChem CID 164780125) has the molecular formula C13H16Br2N4O2 and a molecular weight of 420.11 g/mol. Its IUPAC name is tert-butyl 3-[(3,5-dibromo-4-isocyanopyrazol-1-yl)methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3,5-dibromo-4-isocyanopyrazol-1-yl)methyl]azetidine-1-carboxylate
PubChem CID164780125
Molecular FormulaC13H16Br2N4O2
Molecular Weight420.11 g/mol
Exact Mass417.96
IUPAC Nametert-butyl 3-[(3,5-dibromo-4-isocyanopyrazol-1-yl)methyl]azetidine-1-carboxylate
SMILES[C-]#[N+]c1c(Br)nn(CC2CN(C(=O)OC(C)(C)C)C2)c1Br
InChIInChI=1S/C13H16Br2N4O2/c1-13(2,3)21-12(20)18-5-8(6-18)7-19-11(15)9(16-4)10(14)17-19/h8H,5-7H2,1-3H3
InChIKeyHRIOJZMBJBESPX-UHFFFAOYSA-N
XLogP3.83
TPSA51.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.11
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3,5-dibromo-4-isocyanopyrazol-1-yl)methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3,5-dibromo-4-isocyanopyrazol-1-yl)methyl]azetidine-1-carboxylate (CID 164780125) is tert-butyl 3-[(3,5-dibromo-4-isocyanopyrazol-1-yl)methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3,5-dibromo-4-isocyanopyrazol-1-yl)methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3,5-dibromo-4-isocyanopyrazol-1-yl)methyl]azetidine-1-carboxylate is [C-]#[N+]c1c(Br)nn(CC2CN(C(=O)OC(C)(C)C)C2)c1Br.
What is the InChIKey of tert-butyl 3-[(3,5-dibromo-4-isocyanopyrazol-1-yl)methyl]azetidine-1-carboxylate?
The InChIKey is HRIOJZMBJBESPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2N4O2/c1-13(2,3)21-12(20)18-5-8(6-18)7-19-11(15)9(16-4)10(14)17-19/h8H,5-7H2,1-3H3.
What are the key properties of tert-butyl 3-[(3,5-dibromo-4-isocyanopyrazol-1-yl)methyl]azetidine-1-carboxylate?
tert-butyl 3-[(3,5-dibromo-4-isocyanopyrazol-1-yl)methyl]azetidine-1-carboxylate has a molecular weight of 420.11 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3,5-dibromo-4-isocyanopyrazol-1-yl)methyl]azetidine-1-carboxylate is sourced from PubChem (CID 164780125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).