[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-cyclopentylmethanone

C17H27N3O3S — CID 16896651

IUPAC[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-cyclopentylmethanone
SMILESCc1nn(C(=O)C2CCCC2)c(C)c1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C17H27N3O3S/c1-13-16(24(22,23)19-11-7-3-4-8-12-19)14(2)20(18-13)17(21)15-9-5-6-10-15/h15H,3-12H2,1-2H3
InChIKeyFPRFALLAMNLYHC-UHFFFAOYSA-N
MW353.49 g/mol
LogP2.90
Rot. Bonds3

About [4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-cyclopentylmethanone

[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-cyclopentylmethanone (PubChem CID 16896651) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is [4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-cyclopentylmethanone.

Molecular Properties

Compound Name[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-cyclopentylmethanone
PubChem CID16896651
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC Name[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-cyclopentylmethanone
SMILESCc1nn(C(=O)C2CCCC2)c(C)c1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C17H27N3O3S/c1-13-16(24(22,23)19-11-7-3-4-8-12-19)14(2)20(18-13)17(21)15-9-5-6-10-15/h15H,3-12H2,1-2H3
InChIKeyFPRFALLAMNLYHC-UHFFFAOYSA-N
XLogP2.90
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cyclohexyl-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methanone
CID 16896655
2-cyclohexyl-1-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)ethanone
CID 18565356
1-adamantyl-(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methanone
CID 35584035
2-cyclohexyl-1-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]ethanone
CID 18565358
(4-bromophenyl)-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)methanone
CID 27452918
[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-(3-bromophenyl)methanone
CID 27453011
(3S)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxylic acid
CID 79001470
[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-cyclopentylmethanone
CID 53078717
cyclohexyl-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 110328647
(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)-(2-ethoxyphenyl)methanone
CID 18565315
2-(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)-N-(2-methylcyclohexyl)acetamide
CID 51210125
(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)-(4-ethoxyphenyl)methanone
CID 27652480

Frequently Asked Questions

What is the IUPAC name of [4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-cyclopentylmethanone?
The IUPAC name of [4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-cyclopentylmethanone (CID 16896651) is [4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-cyclopentylmethanone.
What is the SMILES notation for [4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-cyclopentylmethanone?
The canonical SMILES for [4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-cyclopentylmethanone is Cc1nn(C(=O)C2CCCC2)c(C)c1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of [4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-cyclopentylmethanone?
The InChIKey is FPRFALLAMNLYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S/c1-13-16(24(22,23)19-11-7-3-4-8-12-19)14(2)20(18-13)17(21)15-9-5-6-10-15/h15H,3-12H2,1-2H3.
What are the key properties of [4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-cyclopentylmethanone?
[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-cyclopentylmethanone has a molecular weight of 353.49 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-cyclopentylmethanone is sourced from PubChem (CID 16896651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).