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

C18H22BrN3O3S — CID 27453011

IUPAC[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-(3-bromophenyl)methanone
SMILESCc1nn(C(=O)c2cccc(Br)c2)c(C)c1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C18H22BrN3O3S/c1-13-17(26(24,25)21-10-5-3-4-6-11-21)14(2)22(20-13)18(23)15-8-7-9-16(19)12-15/h7-9,12H,3-6,10-11H2,1-2H3
InChIKeyROYOTJNCWHFIBI-UHFFFAOYSA-N
MW440.36 g/mol
LogP3.52
Rot. Bonds3

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

[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-(3-bromophenyl)methanone (PubChem CID 27453011) has the molecular formula C18H22BrN3O3S and a molecular weight of 440.36 g/mol. Its IUPAC name is [4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-(3-bromophenyl)methanone.

Molecular Properties

Compound Name[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-(3-bromophenyl)methanone
PubChem CID27453011
Molecular FormulaC18H22BrN3O3S
Molecular Weight440.36 g/mol
Exact Mass439.06
IUPAC Name[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-(3-bromophenyl)methanone
SMILESCc1nn(C(=O)c2cccc(Br)c2)c(C)c1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C18H22BrN3O3S/c1-13-17(26(24,25)21-10-5-3-4-6-11-21)14(2)22(20-13)18(23)15-8-7-9-16(19)12-15/h7-9,12H,3-6,10-11H2,1-2H3
InChIKeyROYOTJNCWHFIBI-UHFFFAOYSA-N
XLogP3.52
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.36
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-bromophenyl)-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)methanone
CID 27452918
N,N-diethyl-3,5-dimethyl-1-(3-piperidin-1-ylsulfonylbenzoyl)pyrazole-4-sulfonamide
CID 22579037
1-(3-bromobenzoyl)-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide
CID 27638183
(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)-(4-ethoxyphenyl)methanone
CID 27652480
(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)-(2-ethoxyphenyl)methanone
CID 18565315
[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-(3-fluorophenyl)methanone
CID 22578991
[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-cyclopentylmethanone
CID 16896651
(3,4-diethoxyphenyl)-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methanone
CID 22578982
(3-bromophenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 34518015
(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)-(4-methoxyphenyl)methanone
CID 27452968
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

Frequently Asked Questions

What is the IUPAC name of [4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-(3-bromophenyl)methanone?
The IUPAC name of [4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-(3-bromophenyl)methanone (CID 27453011) is [4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-(3-bromophenyl)methanone.
What is the SMILES notation for [4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-(3-bromophenyl)methanone?
The canonical SMILES for [4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-(3-bromophenyl)methanone is Cc1nn(C(=O)c2cccc(Br)c2)c(C)c1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of [4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-(3-bromophenyl)methanone?
The InChIKey is ROYOTJNCWHFIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O3S/c1-13-17(26(24,25)21-10-5-3-4-6-11-21)14(2)22(20-13)18(23)15-8-7-9-16(19)12-15/h7-9,12H,3-6,10-11H2,1-2H3.
What are the key properties of [4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-(3-bromophenyl)methanone?
[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-(3-bromophenyl)methanone has a molecular weight of 440.36 g/mol, XLogP of 3.52, 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]-(3-bromophenyl)methanone is sourced from PubChem (CID 27453011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).