tert-butyl 3-(3-amino-4-bromopyrazol-1-yl)-3-(isocyanomethyl)azetidine-1-carboxylate

C13H18BrN5O2 — CID 164804836

IUPACtert-butyl 3-(3-amino-4-bromopyrazol-1-yl)-3-(isocyanomethyl)azetidine-1-carboxylate
SMILES[C-]#[N+]CC1(n2cc(Br)c(N)n2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H18BrN5O2/c1-12(2,3)21-11(20)18-7-13(8-18,6-16-4)19-5-9(14)10(15)17-19/h5H,6-8H2,1-3H3,(H2,15,17)
InChIKeyWXUDNYJZKZDMEA-UHFFFAOYSA-N
MW356.22 g/mol
LogP2.09
Rot. Bonds2

About tert-butyl 3-(3-amino-4-bromopyrazol-1-yl)-3-(isocyanomethyl)azetidine-1-carboxylate

tert-butyl 3-(3-amino-4-bromopyrazol-1-yl)-3-(isocyanomethyl)azetidine-1-carboxylate (PubChem CID 164804836) has the molecular formula C13H18BrN5O2 and a molecular weight of 356.22 g/mol. Its IUPAC name is tert-butyl 3-(3-amino-4-bromopyrazol-1-yl)-3-(isocyanomethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-amino-4-bromopyrazol-1-yl)-3-(isocyanomethyl)azetidine-1-carboxylate
PubChem CID164804836
Molecular FormulaC13H18BrN5O2
Molecular Weight356.22 g/mol
Exact Mass355.06
IUPAC Nametert-butyl 3-(3-amino-4-bromopyrazol-1-yl)-3-(isocyanomethyl)azetidine-1-carboxylate
SMILES[C-]#[N+]CC1(n2cc(Br)c(N)n2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H18BrN5O2/c1-12(2,3)21-11(20)18-7-13(8-18,6-16-4)19-5-9(14)10(15)17-19/h5H,6-8H2,1-3H3,(H2,15,17)
InChIKeyWXUDNYJZKZDMEA-UHFFFAOYSA-N
XLogP2.09
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(3-amino-4-bromopyrazol-1-yl)piperidine-1-carboxylate
CID 155194633
tert-butyl 3-(4-bromopyrazol-1-yl)-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylate
CID 86729207
tert-butyl 3-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-hydroxyazetidine-1-carboxylate
CID 114636484
tert-butyl 3-(cyanomethyl)-3-[4-(dimethylamino)pyrazol-1-yl]azetidine-1-carboxylate
CID 123774633
tert-butyl 3-[(4-aminophenyl)methyl]-3-fluoroazetidine-1-carboxylate
CID 118903420
tert-butyl 3-amino-3-(aminomethyl)azetidine-1-carboxylate
CID 135393346
tert-butyl 3-bromo-4-methylpyrrole-1-carboxylate
CID 122370031
tert-butyl 6-[(6-amino-5-chloropyrimidin-4-yl)amino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 71113288
1-O-tert-butyl 3-O-methyl 3-bromoazetidine-1,3-dicarboxylate
CID 170711327
tert-butyl 3-(cyanomethyl)-3-(4-nitropyrazol-1-yl)azetidine-1-carboxylate
CID 163210492
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(4-oxopiperidin-1-yl)azetidin-3-yl]acetic acid
CID 107141592
1-O-tert-butyl 3-O-ethyl 3-(1-aminocyclopropyl)azetidine-1,3-dicarboxylate
CID 59558418

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-amino-4-bromopyrazol-1-yl)-3-(isocyanomethyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-amino-4-bromopyrazol-1-yl)-3-(isocyanomethyl)azetidine-1-carboxylate (CID 164804836) is tert-butyl 3-(3-amino-4-bromopyrazol-1-yl)-3-(isocyanomethyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-amino-4-bromopyrazol-1-yl)-3-(isocyanomethyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-amino-4-bromopyrazol-1-yl)-3-(isocyanomethyl)azetidine-1-carboxylate is [C-]#[N+]CC1(n2cc(Br)c(N)n2)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(3-amino-4-bromopyrazol-1-yl)-3-(isocyanomethyl)azetidine-1-carboxylate?
The InChIKey is WXUDNYJZKZDMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN5O2/c1-12(2,3)21-11(20)18-7-13(8-18,6-16-4)19-5-9(14)10(15)17-19/h5H,6-8H2,1-3H3,(H2,15,17).
What are the key properties of tert-butyl 3-(3-amino-4-bromopyrazol-1-yl)-3-(isocyanomethyl)azetidine-1-carboxylate?
tert-butyl 3-(3-amino-4-bromopyrazol-1-yl)-3-(isocyanomethyl)azetidine-1-carboxylate has a molecular weight of 356.22 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-amino-4-bromopyrazol-1-yl)-3-(isocyanomethyl)azetidine-1-carboxylate is sourced from PubChem (CID 164804836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).