1-[1-(1H-pyrazol-4-ylsulfonyl)azepan-2-yl]propan-2-one

C12H19N3O3S — CID 79560351

IUPAC1-[1-(1H-pyrazol-4-ylsulfonyl)azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1S(=O)(=O)c1cn[nH]c1
InChIInChI=1S/C12H19N3O3S/c1-10(16)7-11-5-3-2-4-6-15(11)19(17,18)12-8-13-14-9-12/h8-9,11H,2-7H2,1H3,(H,13,14)
InChIKeyBLORKXQCINYWST-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.32
Rot. Bonds4

About 1-[1-(1H-pyrazol-4-ylsulfonyl)azepan-2-yl]propan-2-one

1-[1-(1H-pyrazol-4-ylsulfonyl)azepan-2-yl]propan-2-one (PubChem CID 79560351) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 1-[1-(1H-pyrazol-4-ylsulfonyl)azepan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-(1H-pyrazol-4-ylsulfonyl)azepan-2-yl]propan-2-one
PubChem CID79560351
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name1-[1-(1H-pyrazol-4-ylsulfonyl)azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1S(=O)(=O)c1cn[nH]c1
InChIInChI=1S/C12H19N3O3S/c1-10(16)7-11-5-3-2-4-6-15(11)19(17,18)12-8-13-14-9-12/h8-9,11H,2-7H2,1H3,(H,13,14)
InChIKeyBLORKXQCINYWST-UHFFFAOYSA-N
XLogP1.32
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[1-(1H-pyrazol-4-ylsulfonyl)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-(1H-pyrazol-4-ylsulfonyl)azepan-2-yl]methanamine
CID 116640142
1-[1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]propan-2-one
CID 79553067
2-methyl-1-(1H-pyrazol-4-ylsulfonyl)piperidine
CID 60928789
ethyl 1-(1H-pyrazol-4-ylsulfonyl)piperidine-2-carboxylate
CID 54937182
1-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]propan-2-one
CID 79541168
1-[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 79546215
N'-hydroxy-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidine-2-carboximidamide
CID 77036044
1-[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 79546629
1-[1-(5-ethylthiophen-2-yl)sulfonylazepan-2-yl]propan-2-one
CID 79541588
1-[1-(2,4,6-trifluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 79539023
1-[1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 79546295
1-(1-benzylsulfonylazepan-2-yl)propan-2-one
CID 79541444

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1H-pyrazol-4-ylsulfonyl)azepan-2-yl]propan-2-one?
The IUPAC name of 1-[1-(1H-pyrazol-4-ylsulfonyl)azepan-2-yl]propan-2-one (CID 79560351) is 1-[1-(1H-pyrazol-4-ylsulfonyl)azepan-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-(1H-pyrazol-4-ylsulfonyl)azepan-2-yl]propan-2-one?
The canonical SMILES for 1-[1-(1H-pyrazol-4-ylsulfonyl)azepan-2-yl]propan-2-one is CC(=O)CC1CCCCCN1S(=O)(=O)c1cn[nH]c1.
What is the InChIKey of 1-[1-(1H-pyrazol-4-ylsulfonyl)azepan-2-yl]propan-2-one?
The InChIKey is BLORKXQCINYWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-10(16)7-11-5-3-2-4-6-15(11)19(17,18)12-8-13-14-9-12/h8-9,11H,2-7H2,1H3,(H,13,14).
What are the key properties of 1-[1-(1H-pyrazol-4-ylsulfonyl)azepan-2-yl]propan-2-one?
1-[1-(1H-pyrazol-4-ylsulfonyl)azepan-2-yl]propan-2-one has a molecular weight of 285.37 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1H-pyrazol-4-ylsulfonyl)azepan-2-yl]propan-2-one is sourced from PubChem (CID 79560351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).