1-[4-[[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl]thiophen-2-yl]ethanone

C15H19N3OS — CID 74231000

IUPAC1-[4-[[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(CN2CC(n3nc(C)cc3C)C2)cs1
InChIInChI=1S/C15H19N3OS/c1-10-4-11(2)18(16-10)14-7-17(8-14)6-13-5-15(12(3)19)20-9-13/h4-5,9,14H,6-8H2,1-3H3
InChIKeyZSNLLRKYILPCIB-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.82
Rot. Bonds4

About 1-[4-[[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl]thiophen-2-yl]ethanone

1-[4-[[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl]thiophen-2-yl]ethanone (PubChem CID 74231000) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 1-[4-[[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl]thiophen-2-yl]ethanone
PubChem CID74231000
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name1-[4-[[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(CN2CC(n3nc(C)cc3C)C2)cs1
InChIInChI=1S/C15H19N3OS/c1-10-4-11(2)18(16-10)14-7-17(8-14)6-13-5-15(12(3)19)20-9-13/h4-5,9,14H,6-8H2,1-3H3
InChIKeyZSNLLRKYILPCIB-UHFFFAOYSA-N
XLogP2.82
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[4-[[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl]thiophen-2-yl]ethanone (CID 74231000) is 1-[4-[[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[4-[[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[4-[[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl]thiophen-2-yl]ethanone is CC(=O)c1cc(CN2CC(n3nc(C)cc3C)C2)cs1.
What is the InChIKey of 1-[4-[[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl]thiophen-2-yl]ethanone?
The InChIKey is ZSNLLRKYILPCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-10-4-11(2)18(16-10)14-7-17(8-14)6-13-5-15(12(3)19)20-9-13/h4-5,9,14H,6-8H2,1-3H3.
What are the key properties of 1-[4-[[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl]thiophen-2-yl]ethanone?
1-[4-[[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl]thiophen-2-yl]ethanone has a molecular weight of 289.40 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 74231000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).