tert-butyl 3-(pyrazol-1-ylmethyl)azetidine-1-carboxylate

C12H19N3O2 — CID 67979283

IUPACtert-butyl 3-(pyrazol-1-ylmethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Cn2cccn2)C1
InChIInChI=1S/C12H19N3O2/c1-12(2,3)17-11(16)14-7-10(8-14)9-15-6-4-5-13-15/h4-6,10H,7-9H2,1-3H3
InChIKeyVLPGORQJZKOHFB-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.75
Rot. Bonds2

About tert-butyl 3-(pyrazol-1-ylmethyl)azetidine-1-carboxylate

tert-butyl 3-(pyrazol-1-ylmethyl)azetidine-1-carboxylate (PubChem CID 67979283) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is tert-butyl 3-(pyrazol-1-ylmethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(pyrazol-1-ylmethyl)azetidine-1-carboxylate
PubChem CID67979283
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Nametert-butyl 3-(pyrazol-1-ylmethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Cn2cccn2)C1
InChIInChI=1S/C12H19N3O2/c1-12(2,3)17-11(16)14-7-10(8-14)9-15-6-4-5-13-15/h4-6,10H,7-9H2,1-3H3
InChIKeyVLPGORQJZKOHFB-UHFFFAOYSA-N
XLogP1.75
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[(2-methylimidazol-1-yl)methyl]azetidine-1-carboxylate
CID 154882833
tert-butyl (3S,4R)-3-hydroxy-4-[[[(2R)-4-pyrazol-1-ylbutan-2-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 124874421
tert-butyl 3-[(4-piperidin-4-ylpyrazol-1-yl)methyl]azetidine-1-carboxylate
CID 122240953
tert-butyl 3-[[N'-methyl-N-(2-pyrazol-1-ylethyl)carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466808
tert-butyl 3-(2-pyrimidin-2-ylethyl)azetidine-1-carboxylate
CID 152975023
tert-butyl N-[3-(pyrazol-1-ylmethyl)cyclohexyl]carbamate
CID 168960443
tert-butyl 3-amino-4-pyrazol-1-ylpyrrolidine-1-carboxylate
CID 155896845
tert-butyl 3-[(3-methoxyazetidin-1-yl)methyl]azetidine-1-carboxylate
CID 166507590
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 45072199
tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 59842033
1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 52906688

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(pyrazol-1-ylmethyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(pyrazol-1-ylmethyl)azetidine-1-carboxylate (CID 67979283) is tert-butyl 3-(pyrazol-1-ylmethyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(pyrazol-1-ylmethyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(pyrazol-1-ylmethyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Cn2cccn2)C1.
What is the InChIKey of tert-butyl 3-(pyrazol-1-ylmethyl)azetidine-1-carboxylate?
The InChIKey is VLPGORQJZKOHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-12(2,3)17-11(16)14-7-10(8-14)9-15-6-4-5-13-15/h4-6,10H,7-9H2,1-3H3.
What are the key properties of tert-butyl 3-(pyrazol-1-ylmethyl)azetidine-1-carboxylate?
tert-butyl 3-(pyrazol-1-ylmethyl)azetidine-1-carboxylate has a molecular weight of 237.30 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(pyrazol-1-ylmethyl)azetidine-1-carboxylate is sourced from PubChem (CID 67979283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).