(4-bromophenyl)-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)methanone

C16H18BrN3O3S — CID 27452918

IUPAC(4-bromophenyl)-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)methanone
SMILESCc1nn(C(=O)c2ccc(Br)cc2)c(C)c1S(=O)(=O)N1CCCC1
InChIInChI=1S/C16H18BrN3O3S/c1-11-15(24(22,23)19-9-3-4-10-19)12(2)20(18-11)16(21)13-5-7-14(17)8-6-13/h5-8H,3-4,9-10H2,1-2H3
InChIKeyXVULHMAJHYFURN-UHFFFAOYSA-N
MW412.31 g/mol
LogP2.74
Rot. Bonds3

About (4-bromophenyl)-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)methanone

(4-bromophenyl)-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)methanone (PubChem CID 27452918) has the molecular formula C16H18BrN3O3S and a molecular weight of 412.31 g/mol. Its IUPAC name is (4-bromophenyl)-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)methanone.

Molecular Properties

Compound Name(4-bromophenyl)-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)methanone
PubChem CID27452918
Molecular FormulaC16H18BrN3O3S
Molecular Weight412.31 g/mol
Exact Mass411.03
IUPAC Name(4-bromophenyl)-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)methanone
SMILESCc1nn(C(=O)c2ccc(Br)cc2)c(C)c1S(=O)(=O)N1CCCC1
InChIInChI=1S/C16H18BrN3O3S/c1-11-15(24(22,23)19-9-3-4-10-19)12(2)20(18-11)16(21)13-5-7-14(17)8-6-13/h5-8H,3-4,9-10H2,1-2H3
InChIKeyXVULHMAJHYFURN-UHFFFAOYSA-N
XLogP2.74
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-(3-bromophenyl)methanone
CID 27453011
(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)-(4-ethoxyphenyl)methanone
CID 27652480
(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)-(4-methoxyphenyl)methanone
CID 27452968
(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)-(4-nitrophenyl)methanone
CID 27452987
[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-cyclopentylmethanone
CID 16896651
(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)-(2-ethoxyphenyl)methanone
CID 18565315
N,N-diethyl-3,5-dimethyl-1-(3-piperidin-1-ylsulfonylbenzoyl)pyrazole-4-sulfonamide
CID 22579037
(3,4-diethoxyphenyl)-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methanone
CID 22578982
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-(2,4-dimethylphenoxy)-1-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)ethanone
CID 18565362
cyclohexyl-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methanone
CID 16896655

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)methanone?
The IUPAC name of (4-bromophenyl)-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)methanone (CID 27452918) is (4-bromophenyl)-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)methanone.
What is the SMILES notation for (4-bromophenyl)-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)methanone?
The canonical SMILES for (4-bromophenyl)-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)methanone is Cc1nn(C(=O)c2ccc(Br)cc2)c(C)c1S(=O)(=O)N1CCCC1.
What is the InChIKey of (4-bromophenyl)-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)methanone?
The InChIKey is XVULHMAJHYFURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O3S/c1-11-15(24(22,23)19-9-3-4-10-19)12(2)20(18-11)16(21)13-5-7-14(17)8-6-13/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of (4-bromophenyl)-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)methanone?
(4-bromophenyl)-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)methanone has a molecular weight of 412.31 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)methanone is sourced from PubChem (CID 27452918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).