1-[1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]propan-2-one

C13H21N3O3S — CID 79553067

IUPAC1-[1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1S(=O)(=O)c1cn[nH]c1C
InChIInChI=1S/C13H21N3O3S/c1-10(17)8-12-6-4-3-5-7-16(12)20(18,19)13-9-14-15-11(13)2/h9,12H,3-8H2,1-2H3,(H,14,15)
InChIKeyLONVINLGXVWWEK-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.63
Rot. Bonds4

About 1-[1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]propan-2-one

1-[1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]propan-2-one (PubChem CID 79553067) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 1-[1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]propan-2-one
PubChem CID79553067
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name1-[1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1S(=O)(=O)c1cn[nH]c1C
InChIInChI=1S/C13H21N3O3S/c1-10(17)8-12-6-4-3-5-7-16(12)20(18,19)13-9-14-15-11(13)2/h9,12H,3-8H2,1-2H3,(H,14,15)
InChIKeyLONVINLGXVWWEK-UHFFFAOYSA-N
XLogP1.63
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]methanamine
CID 116640169
1-[1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]propan-2-ol
CID 79559692
N-[[1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]piperidin-2-yl]methyl]methanesulfonamide
CID 60958528
1-[1-(1H-pyrazol-4-ylsulfonyl)azepan-2-yl]propan-2-one
CID 79560351
1-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]propan-2-one
CID 79541168
2,3-dimethyl-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]piperidine
CID 55039995
1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]azocane
CID 54929965
5-methyl-4-(2-propan-2-ylpyrrolidin-1-yl)sulfonyl-1H-pyrazole
CID 63932853
1-[1-(2,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 79546130
4-methyl-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 60958991
[4-methyl-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]piperazin-2-yl]methanamine
CID 80506146
1-(1-tert-butylsulfonylpiperidin-2-yl)propan-2-one
CID 79549113

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]propan-2-one?
The IUPAC name of 1-[1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]propan-2-one (CID 79553067) is 1-[1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]propan-2-one?
The canonical SMILES for 1-[1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]propan-2-one is CC(=O)CC1CCCCCN1S(=O)(=O)c1cn[nH]c1C.
What is the InChIKey of 1-[1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]propan-2-one?
The InChIKey is LONVINLGXVWWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-10(17)8-12-6-4-3-5-7-16(12)20(18,19)13-9-14-15-11(13)2/h9,12H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 1-[1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]propan-2-one?
1-[1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]propan-2-one has a molecular weight of 299.40 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]propan-2-one is sourced from PubChem (CID 79553067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).