[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-(4-ethylsulfonylpiperazin-1-yl)methanone

C17H21BrN4O3S — CID 19584923

IUPAC[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-(4-ethylsulfonylpiperazin-1-yl)methanone
SMILESCCS(=O)(=O)N1CCN(C(=O)c2ccc(Cn3cc(Br)cn3)cc2)CC1
InChIInChI=1S/C17H21BrN4O3S/c1-2-26(24,25)22-9-7-20(8-10-22)17(23)15-5-3-14(4-6-15)12-21-13-16(18)11-19-21/h3-6,11,13H,2,7-10,12H2,1H3
InChIKeyDTKCKYURLSRUIP-UHFFFAOYSA-N
MW441.35 g/mol
LogP1.80
Rot. Bonds5

About [4-[(4-bromopyrazol-1-yl)methyl]phenyl]-(4-ethylsulfonylpiperazin-1-yl)methanone

[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-(4-ethylsulfonylpiperazin-1-yl)methanone (PubChem CID 19584923) has the molecular formula C17H21BrN4O3S and a molecular weight of 441.35 g/mol. Its IUPAC name is [4-[(4-bromopyrazol-1-yl)methyl]phenyl]-(4-ethylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-(4-ethylsulfonylpiperazin-1-yl)methanone
PubChem CID19584923
Molecular FormulaC17H21BrN4O3S
Molecular Weight441.35 g/mol
Exact Mass440.05
IUPAC Name[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-(4-ethylsulfonylpiperazin-1-yl)methanone
SMILESCCS(=O)(=O)N1CCN(C(=O)c2ccc(Cn3cc(Br)cn3)cc2)CC1
InChIInChI=1S/C17H21BrN4O3S/c1-2-26(24,25)22-9-7-20(8-10-22)17(23)15-5-3-14(4-6-15)12-21-13-16(18)11-19-21/h3-6,11,13H,2,7-10,12H2,1H3
InChIKeyDTKCKYURLSRUIP-UHFFFAOYSA-N
XLogP1.80
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.35
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-bromopyrazol-1-yl)methyl]phenyl]-(4-ethylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [4-[(4-bromopyrazol-1-yl)methyl]phenyl]-(4-ethylsulfonylpiperazin-1-yl)methanone (CID 19584923) is [4-[(4-bromopyrazol-1-yl)methyl]phenyl]-(4-ethylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[(4-bromopyrazol-1-yl)methyl]phenyl]-(4-ethylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[(4-bromopyrazol-1-yl)methyl]phenyl]-(4-ethylsulfonylpiperazin-1-yl)methanone is CCS(=O)(=O)N1CCN(C(=O)c2ccc(Cn3cc(Br)cn3)cc2)CC1.
What is the InChIKey of [4-[(4-bromopyrazol-1-yl)methyl]phenyl]-(4-ethylsulfonylpiperazin-1-yl)methanone?
The InChIKey is DTKCKYURLSRUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O3S/c1-2-26(24,25)22-9-7-20(8-10-22)17(23)15-5-3-14(4-6-15)12-21-13-16(18)11-19-21/h3-6,11,13H,2,7-10,12H2,1H3.
What are the key properties of [4-[(4-bromopyrazol-1-yl)methyl]phenyl]-(4-ethylsulfonylpiperazin-1-yl)methanone?
[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-(4-ethylsulfonylpiperazin-1-yl)methanone has a molecular weight of 441.35 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-bromopyrazol-1-yl)methyl]phenyl]-(4-ethylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 19584923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).