[1-(3-bromophenyl)-5-methylpyrazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride

C17H22BrClN4O — CID 120572919

IUPAC[1-(3-bromophenyl)-5-methylpyrazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
SMILESCc1c(C(=O)N2CCNC(C)C2C)cnn1-c1cccc(Br)c1.Cl
InChIInChI=1S/C17H21BrN4O.ClH/c1-11-12(2)21(8-7-19-11)17(23)16-10-20-22(13(16)3)15-6-4-5-14(18)9-15;/h4-6,9-12,19H,7-8H2,1-3H3;1H
InChIKeyZBNZVDDQIDPSTL-UHFFFAOYSA-N
MW413.75 g/mol
LogP3.19
Rot. Bonds2

About [1-(3-bromophenyl)-5-methylpyrazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride

[1-(3-bromophenyl)-5-methylpyrazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 120572919) has the molecular formula C17H22BrClN4O and a molecular weight of 413.75 g/mol. Its IUPAC name is [1-(3-bromophenyl)-5-methylpyrazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[1-(3-bromophenyl)-5-methylpyrazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
PubChem CID120572919
Molecular FormulaC17H22BrClN4O
Molecular Weight413.75 g/mol
Exact Mass412.07
IUPAC Name[1-(3-bromophenyl)-5-methylpyrazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
SMILESCc1c(C(=O)N2CCNC(C)C2C)cnn1-c1cccc(Br)c1.Cl
InChIInChI=1S/C17H21BrN4O.ClH/c1-11-12(2)21(8-7-19-11)17(23)16-10-20-22(13(16)3)15-6-4-5-14(18)9-15;/h4-6,9-12,19H,7-8H2,1-3H3;1H
InChIKeyZBNZVDDQIDPSTL-UHFFFAOYSA-N
XLogP3.19
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.75
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3-bromophenyl)pyrazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone
CID 120572468
[1-(3-bromophenyl)-5-methylpyrazol-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119636519
4-[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]morpholine-2-carboxylic acid
CID 119238830
(5-methyl-1-phenylpyrazol-4-yl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472417
[5-methyl-1-(3-methylphenyl)pyrazol-4-yl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120731575
[5-methyl-1-(3-methylphenyl)pyrazol-4-yl]-piperazin-1-ylmethanone
CID 82528763
2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-cyclopropylamino]propanoic acid
CID 119202302
(2,5-dimethylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone
CID 120572277
2-(3-bromophenoxy)-1-(2,3-dimethylpiperazin-1-yl)ethanone
CID 120569813
(2,4-difluoro-5-methylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120571461
[1-(4-bromophenyl)pyrazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone
CID 120572952
(2,3-dimethylpiperazin-1-yl)-(5-methyl-1H-pyrazol-4-yl)methanone
CID 120569646

Frequently Asked Questions

What is the IUPAC name of [1-(3-bromophenyl)-5-methylpyrazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride?
The IUPAC name of [1-(3-bromophenyl)-5-methylpyrazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride (CID 120572919) is [1-(3-bromophenyl)-5-methylpyrazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride.
What is the SMILES notation for [1-(3-bromophenyl)-5-methylpyrazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride?
The canonical SMILES for [1-(3-bromophenyl)-5-methylpyrazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride is Cc1c(C(=O)N2CCNC(C)C2C)cnn1-c1cccc(Br)c1.Cl.
What is the InChIKey of [1-(3-bromophenyl)-5-methylpyrazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is ZBNZVDDQIDPSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O.ClH/c1-11-12(2)21(8-7-19-11)17(23)16-10-20-22(13(16)3)15-6-4-5-14(18)9-15;/h4-6,9-12,19H,7-8H2,1-3H3;1H.
What are the key properties of [1-(3-bromophenyl)-5-methylpyrazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride?
[1-(3-bromophenyl)-5-methylpyrazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 413.75 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-bromophenyl)-5-methylpyrazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 120572919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).