tert-butyl 3-(5-cyano-1-methylpyrazol-4-yl)azetidine-1-carboxylate

C13H18N4O2 — CID 168981904

IUPACtert-butyl 3-(5-cyano-1-methylpyrazol-4-yl)azetidine-1-carboxylate
SMILESCn1ncc(C2CN(C(=O)OC(C)(C)C)C2)c1C#N
InChIInChI=1S/C13H18N4O2/c1-13(2,3)19-12(18)17-7-9(8-17)10-6-15-16(4)11(10)5-14/h6,9H,7-8H2,1-4H3
InChIKeyUPLYCQDQXYXMBU-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.63
Rot. Bonds1

About tert-butyl 3-(5-cyano-1-methylpyrazol-4-yl)azetidine-1-carboxylate

tert-butyl 3-(5-cyano-1-methylpyrazol-4-yl)azetidine-1-carboxylate (PubChem CID 168981904) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is tert-butyl 3-(5-cyano-1-methylpyrazol-4-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-cyano-1-methylpyrazol-4-yl)azetidine-1-carboxylate
PubChem CID168981904
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Nametert-butyl 3-(5-cyano-1-methylpyrazol-4-yl)azetidine-1-carboxylate
SMILESCn1ncc(C2CN(C(=O)OC(C)(C)C)C2)c1C#N
InChIInChI=1S/C13H18N4O2/c1-13(2,3)19-12(18)17-7-9(8-17)10-6-15-16(4)11(10)5-14/h6,9H,7-8H2,1-4H3
InChIKeyUPLYCQDQXYXMBU-UHFFFAOYSA-N
XLogP1.63
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(6-methylpyridazin-3-yl)azetidine-1-carboxylate
CID 168895574
tert-butyl 3-(4-bromothiophen-3-yl)azetidine-1-carboxylate
CID 168982301
tert-butyl 3-(2-cyano-4-pyridinyl)azetidine-1-carboxylate
CID 156819069
tert-butyl 6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 59529950
tert-butyl (1R,5R)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 124527489
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (3S)-4-(5-cyano-2-pyridinyl)-3,5-dimethylpiperazine-1-carboxylate
CID 167217529
tert-butyl 3-[(5-cyano-2-pyridinyl)-methylamino]azetidine-1-carboxylate
CID 169219644
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 3-(4-amino-3-cyanophenyl)azetidine-1-carboxylate
CID 178068854
tert-butyl 3-[(6-cyano-3-pyridinyl)oxy]azetidine-1-carboxylate
CID 162385936
tert-butyl (1S,5R)-6-oxo-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 86334179

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-cyano-1-methylpyrazol-4-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(5-cyano-1-methylpyrazol-4-yl)azetidine-1-carboxylate (CID 168981904) is tert-butyl 3-(5-cyano-1-methylpyrazol-4-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-cyano-1-methylpyrazol-4-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(5-cyano-1-methylpyrazol-4-yl)azetidine-1-carboxylate is Cn1ncc(C2CN(C(=O)OC(C)(C)C)C2)c1C#N.
What is the InChIKey of tert-butyl 3-(5-cyano-1-methylpyrazol-4-yl)azetidine-1-carboxylate?
The InChIKey is UPLYCQDQXYXMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-13(2,3)19-12(18)17-7-9(8-17)10-6-15-16(4)11(10)5-14/h6,9H,7-8H2,1-4H3.
What are the key properties of tert-butyl 3-(5-cyano-1-methylpyrazol-4-yl)azetidine-1-carboxylate?
tert-butyl 3-(5-cyano-1-methylpyrazol-4-yl)azetidine-1-carboxylate has a molecular weight of 262.31 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-cyano-1-methylpyrazol-4-yl)azetidine-1-carboxylate is sourced from PubChem (CID 168981904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).