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

C12H18FN3O2 — CID 168981855

IUPACtert-butyl 3-(5-fluoro-1-methylpyrazol-4-yl)azetidine-1-carboxylate
SMILESCn1ncc(C2CN(C(=O)OC(C)(C)C)C2)c1F
InChIInChI=1S/C12H18FN3O2/c1-12(2,3)18-11(17)16-6-8(7-16)9-5-14-15(4)10(9)13/h5,8H,6-7H2,1-4H3
InChIKeyUDEBSAYUTSCBOP-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.89
Rot. Bonds1

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

tert-butyl 3-(5-fluoro-1-methylpyrazol-4-yl)azetidine-1-carboxylate (PubChem CID 168981855) has the molecular formula C12H18FN3O2 and a molecular weight of 255.29 g/mol. Its IUPAC name is tert-butyl 3-(5-fluoro-1-methylpyrazol-4-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-fluoro-1-methylpyrazol-4-yl)azetidine-1-carboxylate
PubChem CID168981855
Molecular FormulaC12H18FN3O2
Molecular Weight255.29 g/mol
Exact Mass255.14
IUPAC Nametert-butyl 3-(5-fluoro-1-methylpyrazol-4-yl)azetidine-1-carboxylate
SMILESCn1ncc(C2CN(C(=O)OC(C)(C)C)C2)c1F
InChIInChI=1S/C12H18FN3O2/c1-12(2,3)18-11(17)16-6-8(7-16)9-5-14-15(4)10(9)13/h5,8H,6-7H2,1-4H3
InChIKeyUDEBSAYUTSCBOP-UHFFFAOYSA-N
XLogP1.89
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-fluoro-1-methylpyrazol-4-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(5-fluoro-1-methylpyrazol-4-yl)azetidine-1-carboxylate (CID 168981855) is tert-butyl 3-(5-fluoro-1-methylpyrazol-4-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-fluoro-1-methylpyrazol-4-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(5-fluoro-1-methylpyrazol-4-yl)azetidine-1-carboxylate is Cn1ncc(C2CN(C(=O)OC(C)(C)C)C2)c1F.
What is the InChIKey of tert-butyl 3-(5-fluoro-1-methylpyrazol-4-yl)azetidine-1-carboxylate?
The InChIKey is UDEBSAYUTSCBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O2/c1-12(2,3)18-11(17)16-6-8(7-16)9-5-14-15(4)10(9)13/h5,8H,6-7H2,1-4H3.
What are the key properties of tert-butyl 3-(5-fluoro-1-methylpyrazol-4-yl)azetidine-1-carboxylate?
tert-butyl 3-(5-fluoro-1-methylpyrazol-4-yl)azetidine-1-carboxylate has a molecular weight of 255.29 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-fluoro-1-methylpyrazol-4-yl)azetidine-1-carboxylate is sourced from PubChem (CID 168981855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).