4-[[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl]-1-methylpyrazole

C16H21N3O — CID 56915504

IUPAC4-[[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl]-1-methylpyrazole
SMILESCc1cccc(C)c1OC1CN(Cc2cnn(C)c2)C1
InChIInChI=1S/C16H21N3O/c1-12-5-4-6-13(2)16(12)20-15-10-19(11-15)9-14-7-17-18(3)8-14/h4-8,15H,9-11H2,1-3H3
InChIKeyBVZHEEUFTDYXMF-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.30
Rot. Bonds4

About 4-[[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl]-1-methylpyrazole

4-[[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl]-1-methylpyrazole (PubChem CID 56915504) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-[[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl]-1-methylpyrazole
PubChem CID56915504
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name4-[[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl]-1-methylpyrazole
SMILESCc1cccc(C)c1OC1CN(Cc2cnn(C)c2)C1
InChIInChI=1S/C16H21N3O/c1-12-5-4-6-13(2)16(12)20-15-10-19(11-15)9-14-7-17-18(3)8-14/h4-8,15H,9-11H2,1-3H3
InChIKeyBVZHEEUFTDYXMF-UHFFFAOYSA-N
XLogP2.30
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl]-1-methylpyrazole?
The IUPAC name of 4-[[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl]-1-methylpyrazole (CID 56915504) is 4-[[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl]-1-methylpyrazole.
What is the SMILES notation for 4-[[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl]-1-methylpyrazole?
The canonical SMILES for 4-[[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl]-1-methylpyrazole is Cc1cccc(C)c1OC1CN(Cc2cnn(C)c2)C1.
What is the InChIKey of 4-[[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl]-1-methylpyrazole?
The InChIKey is BVZHEEUFTDYXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-12-5-4-6-13(2)16(12)20-15-10-19(11-15)9-14-7-17-18(3)8-14/h4-8,15H,9-11H2,1-3H3.
What are the key properties of 4-[[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl]-1-methylpyrazole?
4-[[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl]-1-methylpyrazole has a molecular weight of 271.36 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl]-1-methylpyrazole is sourced from PubChem (CID 56915504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).