[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]-(3,5-dimethylpyrazol-1-yl)methanone

C16H18BrN3O3S — CID 5144412

IUPAC[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]-(3,5-dimethylpyrazol-1-yl)methanone
SMILESCc1cc(C)n(C(=O)C2CCCN2S(=O)(=O)c2ccc(Br)cc2)n1
InChIInChI=1S/C16H18BrN3O3S/c1-11-10-12(2)20(18-11)16(21)15-4-3-9-19(15)24(22,23)14-7-5-13(17)6-8-14/h5-8,10,15H,3-4,9H2,1-2H3
InChIKeyOOMUEZDVULXACP-UHFFFAOYSA-N
MW412.31 g/mol
LogP2.76
Rot. Bonds3

About [1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]-(3,5-dimethylpyrazol-1-yl)methanone

[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]-(3,5-dimethylpyrazol-1-yl)methanone (PubChem CID 5144412) has the molecular formula C16H18BrN3O3S and a molecular weight of 412.31 g/mol. Its IUPAC name is [1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]-(3,5-dimethylpyrazol-1-yl)methanone.

Molecular Properties

Compound Name[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]-(3,5-dimethylpyrazol-1-yl)methanone
PubChem CID5144412
Molecular FormulaC16H18BrN3O3S
Molecular Weight412.31 g/mol
Exact Mass411.03
IUPAC Name[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]-(3,5-dimethylpyrazol-1-yl)methanone
SMILESCc1cc(C)n(C(=O)C2CCCN2S(=O)(=O)c2ccc(Br)cc2)n1
InChIInChI=1S/C16H18BrN3O3S/c1-11-10-12(2)20(18-11)16(21)15-4-3-9-19(15)24(22,23)14-7-5-13(17)6-8-14/h5-8,10,15H,3-4,9H2,1-2H3
InChIKeyOOMUEZDVULXACP-UHFFFAOYSA-N
XLogP2.76
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 ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-dimethyl-1-({1-[(4-methylphenyl)sulfonyl]pyrrolidin-2-yl}carbonyl)-1H-pyrazole
CID 3244073
1-({1-[(4-chlorophenyl)sulfonyl]pyrrolidin-2-yl}carbonyl)-3,5-dimethyl-1H-pyrazole
CID 3243549
(3,5-Dimethylpyrazol-1-yl)-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone
CID 22331205
(3,5-dimethyl-1H-pyrazol-1-yl)[1-(phenylsulfonyl)pyrrolidin-2-yl]methanone
CID 3373140
3,5-dimethyl-1-((phenylsulfonyl)prolyl)-4-(phenylthio)-1H-pyrazole
CID 6620730
1-[1-(4-Bromobenzenesulfonyl)pyrrolidine-2-carbonyl]-3,5-dimethyl-4-(phenylsulfanyl)-1H-pyrazole
CID 4180542
(3,5-dimethylpyrazol-1-yl)-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 7080962
[(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]-(3,5-dimethylpyrazol-1-yl)methanone
CID 713224
[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]-(3,5-dimethylpyrazol-1-yl)methanone
CID 713226
[(2R)-1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]-(3,5-dimethylpyrazol-1-yl)methanone
CID 1191527
[(2S)-1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]-(3,5-dimethylpyrazol-1-yl)methanone
CID 1191528
[(2R)-1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone
CID 1540794

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]-(3,5-dimethylpyrazol-1-yl)methanone?
The IUPAC name of [1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]-(3,5-dimethylpyrazol-1-yl)methanone (CID 5144412) is [1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]-(3,5-dimethylpyrazol-1-yl)methanone.
What is the SMILES notation for [1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]-(3,5-dimethylpyrazol-1-yl)methanone?
The canonical SMILES for [1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]-(3,5-dimethylpyrazol-1-yl)methanone is Cc1cc(C)n(C(=O)C2CCCN2S(=O)(=O)c2ccc(Br)cc2)n1.
What is the InChIKey of [1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]-(3,5-dimethylpyrazol-1-yl)methanone?
The InChIKey is OOMUEZDVULXACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O3S/c1-11-10-12(2)20(18-11)16(21)15-4-3-9-19(15)24(22,23)14-7-5-13(17)6-8-14/h5-8,10,15H,3-4,9H2,1-2H3.
What are the key properties of [1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]-(3,5-dimethylpyrazol-1-yl)methanone?
[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]-(3,5-dimethylpyrazol-1-yl)methanone has a molecular weight of 412.31 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]-(3,5-dimethylpyrazol-1-yl)methanone is sourced from PubChem (CID 5144412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).