[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-(2-methyl-1-benzothiophen-3-yl)methanone

C18H19N3OS — CID 154816969

IUPAC[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-(2-methyl-1-benzothiophen-3-yl)methanone
SMILESCc1cc(C)n(C2CN(C(=O)c3c(C)sc4ccccc34)C2)n1
InChIInChI=1S/C18H19N3OS/c1-11-8-12(2)21(19-11)14-9-20(10-14)18(22)17-13(3)23-16-7-5-4-6-15(16)17/h4-8,14H,9-10H2,1-3H3
InChIKeyXXCIDKJBJOAKFN-UHFFFAOYSA-N
MW325.44 g/mol
LogP3.72
Rot. Bonds2

About [3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-(2-methyl-1-benzothiophen-3-yl)methanone

[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-(2-methyl-1-benzothiophen-3-yl)methanone (PubChem CID 154816969) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is [3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-(2-methyl-1-benzothiophen-3-yl)methanone.

Molecular Properties

Compound Name[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-(2-methyl-1-benzothiophen-3-yl)methanone
PubChem CID154816969
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-(2-methyl-1-benzothiophen-3-yl)methanone
SMILESCc1cc(C)n(C2CN(C(=O)c3c(C)sc4ccccc34)C2)n1
InChIInChI=1S/C18H19N3OS/c1-11-8-12(2)21(19-11)14-9-20(10-14)18(22)17-13(3)23-16-7-5-4-6-15(16)17/h4-8,14H,9-10H2,1-3H3
InChIKeyXXCIDKJBJOAKFN-UHFFFAOYSA-N
XLogP3.72
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-pyridin-4-ylmethanone
CID 91788675
[(3R)-3-aminopyrrolidin-1-yl]-(2-methyl-1-benzothiophen-3-yl)methanone;hydrochloride
CID 163334626
2-(1,2-benzoxazol-3-yl)-1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]ethanone
CID 91795091
1-[2-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-oxoethyl]-2-methylquinolin-4-one
CID 72884888
[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-(1H-indazol-3-yl)methanone
CID 95737303
2-methyl-4-[1-(2-methyl-1-benzothiophene-3-carbonyl)piperidin-4-yl]-1H-pyrimidin-6-one
CID 155505565
2-(1,3-benzothiazol-2-ylamino)-1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone
CID 70731369
2-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]-1-methyl-3-phenylmethoxypyridin-4-one
CID 156583523
1-[6-[3-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]phenyl]-3-pyridinyl]ethanone
CID 122569399
[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-indolizin-3-ylmethanone
CID 162628843
2-[(2-chlorophenyl)methylsulfanyl]-1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]ethanone
CID 135103123
2-[2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 70737171

Frequently Asked Questions

What is the IUPAC name of [3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-(2-methyl-1-benzothiophen-3-yl)methanone?
The IUPAC name of [3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-(2-methyl-1-benzothiophen-3-yl)methanone (CID 154816969) is [3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-(2-methyl-1-benzothiophen-3-yl)methanone.
What is the SMILES notation for [3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-(2-methyl-1-benzothiophen-3-yl)methanone?
The canonical SMILES for [3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-(2-methyl-1-benzothiophen-3-yl)methanone is Cc1cc(C)n(C2CN(C(=O)c3c(C)sc4ccccc34)C2)n1.
What is the InChIKey of [3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-(2-methyl-1-benzothiophen-3-yl)methanone?
The InChIKey is XXCIDKJBJOAKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-11-8-12(2)21(19-11)14-9-20(10-14)18(22)17-13(3)23-16-7-5-4-6-15(16)17/h4-8,14H,9-10H2,1-3H3.
What are the key properties of [3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-(2-methyl-1-benzothiophen-3-yl)methanone?
[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-(2-methyl-1-benzothiophen-3-yl)methanone has a molecular weight of 325.44 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-(2-methyl-1-benzothiophen-3-yl)methanone is sourced from PubChem (CID 154816969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).