3-[1-[(1,3-dimethylpyrazol-4-yl)methyl]azepan-2-yl]-5-methyl-1,2-oxazole

C16H24N4O — CID 110226118

IUPAC3-[1-[(1,3-dimethylpyrazol-4-yl)methyl]azepan-2-yl]-5-methyl-1,2-oxazole
SMILESCc1cc(C2CCCCCN2Cc2cn(C)nc2C)no1
InChIInChI=1S/C16H24N4O/c1-12-9-15(18-21-12)16-7-5-4-6-8-20(16)11-14-10-19(3)17-13(14)2/h9-10,16H,4-8,11H2,1-3H3
InChIKeyHQWYTKDXMUYLLS-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.14
Rot. Bonds3

About 3-[1-[(1,3-dimethylpyrazol-4-yl)methyl]azepan-2-yl]-5-methyl-1,2-oxazole

3-[1-[(1,3-dimethylpyrazol-4-yl)methyl]azepan-2-yl]-5-methyl-1,2-oxazole (PubChem CID 110226118) has the molecular formula C16H24N4O and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-[1-[(1,3-dimethylpyrazol-4-yl)methyl]azepan-2-yl]-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-[1-[(1,3-dimethylpyrazol-4-yl)methyl]azepan-2-yl]-5-methyl-1,2-oxazole
PubChem CID110226118
Molecular FormulaC16H24N4O
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Name3-[1-[(1,3-dimethylpyrazol-4-yl)methyl]azepan-2-yl]-5-methyl-1,2-oxazole
SMILESCc1cc(C2CCCCCN2Cc2cn(C)nc2C)no1
InChIInChI=1S/C16H24N4O/c1-12-9-15(18-21-12)16-7-5-4-6-8-20(16)11-14-10-19(3)17-13(14)2/h9-10,16H,4-8,11H2,1-3H3
InChIKeyHQWYTKDXMUYLLS-UHFFFAOYSA-N
XLogP3.14
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1,3-dimethylpyrazol-4-yl)methyl]azepan-2-yl]-5-methyl-1,2-oxazole?
The IUPAC name of 3-[1-[(1,3-dimethylpyrazol-4-yl)methyl]azepan-2-yl]-5-methyl-1,2-oxazole (CID 110226118) is 3-[1-[(1,3-dimethylpyrazol-4-yl)methyl]azepan-2-yl]-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-[1-[(1,3-dimethylpyrazol-4-yl)methyl]azepan-2-yl]-5-methyl-1,2-oxazole?
The canonical SMILES for 3-[1-[(1,3-dimethylpyrazol-4-yl)methyl]azepan-2-yl]-5-methyl-1,2-oxazole is Cc1cc(C2CCCCCN2Cc2cn(C)nc2C)no1.
What is the InChIKey of 3-[1-[(1,3-dimethylpyrazol-4-yl)methyl]azepan-2-yl]-5-methyl-1,2-oxazole?
The InChIKey is HQWYTKDXMUYLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O/c1-12-9-15(18-21-12)16-7-5-4-6-8-20(16)11-14-10-19(3)17-13(14)2/h9-10,16H,4-8,11H2,1-3H3.
What are the key properties of 3-[1-[(1,3-dimethylpyrazol-4-yl)methyl]azepan-2-yl]-5-methyl-1,2-oxazole?
3-[1-[(1,3-dimethylpyrazol-4-yl)methyl]azepan-2-yl]-5-methyl-1,2-oxazole has a molecular weight of 288.39 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1,3-dimethylpyrazol-4-yl)methyl]azepan-2-yl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 110226118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).