(4-benzylsulfonylpiperazin-1-yl)-[1-(4-bromophenyl)pyrazol-4-yl]methanone

C21H21BrN4O3S — CID 112832444

IUPAC(4-benzylsulfonylpiperazin-1-yl)-[1-(4-bromophenyl)pyrazol-4-yl]methanone
SMILESO=C(c1cnn(-c2ccc(Br)cc2)c1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C21H21BrN4O3S/c22-19-6-8-20(9-7-19)26-15-18(14-23-26)21(27)24-10-12-25(13-11-24)30(28,29)16-17-4-2-1-3-5-17/h1-9,14-15H,10-13,16H2
InChIKeyUIQOWNVJILVWBL-UHFFFAOYSA-N
MW489.40 g/mol
LogP2.92
Rot. Bonds5

About (4-benzylsulfonylpiperazin-1-yl)-[1-(4-bromophenyl)pyrazol-4-yl]methanone

(4-benzylsulfonylpiperazin-1-yl)-[1-(4-bromophenyl)pyrazol-4-yl]methanone (PubChem CID 112832444) has the molecular formula C21H21BrN4O3S and a molecular weight of 489.40 g/mol. Its IUPAC name is (4-benzylsulfonylpiperazin-1-yl)-[1-(4-bromophenyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name(4-benzylsulfonylpiperazin-1-yl)-[1-(4-bromophenyl)pyrazol-4-yl]methanone
PubChem CID112832444
Molecular FormulaC21H21BrN4O3S
Molecular Weight489.40 g/mol
Exact Mass488.05
IUPAC Name(4-benzylsulfonylpiperazin-1-yl)-[1-(4-bromophenyl)pyrazol-4-yl]methanone
SMILESO=C(c1cnn(-c2ccc(Br)cc2)c1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C21H21BrN4O3S/c22-19-6-8-20(9-7-19)26-15-18(14-23-26)21(27)24-10-12-25(13-11-24)30(28,29)16-17-4-2-1-3-5-17/h1-9,14-15H,10-13,16H2
InChIKeyUIQOWNVJILVWBL-UHFFFAOYSA-N
XLogP2.92
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.40
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-phenylpyrazol-4-yl)methanone
CID 17428329
(4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 9226953
(4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrrol-3-yl)methanone
CID 110805281
[4-[1-(4-bromophenyl)pyrazole-4-carbonyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 55774534
1-(4-bromophenyl)pyrazole-4-carboxylic acid
CID 11601417
azepan-1-yl-(1-phenylpyrazol-4-yl)methanone
CID 60667576
5-(4-benzylsulfonylpiperazine-1-carbonyl)pyrazine-2-carboxylic acid
CID 120684796
1-[4-[1-(4-bromophenyl)pyrazole-4-carbonyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 55810095
(4-benzylsulfonyl-1,4-diazepan-1-yl)-pyridin-3-ylmethanone
CID 110798876
[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(1-phenylpyrazol-4-yl)methanone
CID 26313374
[1-(4-chlorophenyl)pyrazol-4-yl]-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 46489017
[1-(4-bromophenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119417965

Frequently Asked Questions

What is the IUPAC name of (4-benzylsulfonylpiperazin-1-yl)-[1-(4-bromophenyl)pyrazol-4-yl]methanone?
The IUPAC name of (4-benzylsulfonylpiperazin-1-yl)-[1-(4-bromophenyl)pyrazol-4-yl]methanone (CID 112832444) is (4-benzylsulfonylpiperazin-1-yl)-[1-(4-bromophenyl)pyrazol-4-yl]methanone.
What is the SMILES notation for (4-benzylsulfonylpiperazin-1-yl)-[1-(4-bromophenyl)pyrazol-4-yl]methanone?
The canonical SMILES for (4-benzylsulfonylpiperazin-1-yl)-[1-(4-bromophenyl)pyrazol-4-yl]methanone is O=C(c1cnn(-c2ccc(Br)cc2)c1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylsulfonylpiperazin-1-yl)-[1-(4-bromophenyl)pyrazol-4-yl]methanone?
The InChIKey is UIQOWNVJILVWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O3S/c22-19-6-8-20(9-7-19)26-15-18(14-23-26)21(27)24-10-12-25(13-11-24)30(28,29)16-17-4-2-1-3-5-17/h1-9,14-15H,10-13,16H2.
What are the key properties of (4-benzylsulfonylpiperazin-1-yl)-[1-(4-bromophenyl)pyrazol-4-yl]methanone?
(4-benzylsulfonylpiperazin-1-yl)-[1-(4-bromophenyl)pyrazol-4-yl]methanone has a molecular weight of 489.40 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylsulfonylpiperazin-1-yl)-[1-(4-bromophenyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 112832444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).