3-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]propan-1-one

C18H21BrCl2N4O — CID 19560111

IUPAC3-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]propan-1-one
SMILESCc1nn(CCC(=O)N2CCN(Cc3c(Cl)cccc3Cl)CC2)cc1Br
InChIInChI=1S/C18H21BrCl2N4O/c1-13-15(19)12-25(22-13)6-5-18(26)24-9-7-23(8-10-24)11-14-16(20)3-2-4-17(14)21/h2-4,12H,5-11H2,1H3
InChIKeyFTEUKAFDXSELIL-UHFFFAOYSA-N
MW460.20 g/mol
LogP4.00
Rot. Bonds5

About 3-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]propan-1-one

3-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 19560111) has the molecular formula C18H21BrCl2N4O and a molecular weight of 460.20 g/mol. Its IUPAC name is 3-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]propan-1-one
PubChem CID19560111
Molecular FormulaC18H21BrCl2N4O
Molecular Weight460.20 g/mol
Exact Mass458.03
IUPAC Name3-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]propan-1-one
SMILESCc1nn(CCC(=O)N2CCN(Cc3c(Cl)cccc3Cl)CC2)cc1Br
InChIInChI=1S/C18H21BrCl2N4O/c1-13-15(19)12-25(22-13)6-5-18(26)24-9-7-23(8-10-24)11-14-16(20)3-2-4-17(14)21/h2-4,12H,5-11H2,1H3
InChIKeyFTEUKAFDXSELIL-UHFFFAOYSA-N
XLogP4.00
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.20
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromo-3-nitropyrazol-1-yl)-1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19560206
3-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19560110
1-(4-benzylpiperazin-1-yl)-2-(4-bromo-3-methylpyrazol-1-yl)ethanone
CID 19289240
(4-chloro-1,3-dimethylpyrazol-5-yl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19478940
2-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19297091
3-(4-chloro-3-methylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19560397
1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19483079
1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
CID 19527458
2-(4-bromo-3-methylpyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 19572639
3-(3-methyl-4-nitropyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 19297160
3-(4-bromo-3-methylpyrazol-1-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]propanamide
CID 19565638
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 19297124

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]propan-1-one (CID 19560111) is 3-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]propan-1-one is Cc1nn(CCC(=O)N2CCN(Cc3c(Cl)cccc3Cl)CC2)cc1Br.
What is the InChIKey of 3-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is FTEUKAFDXSELIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrCl2N4O/c1-13-15(19)12-25(22-13)6-5-18(26)24-9-7-23(8-10-24)11-14-16(20)3-2-4-17(14)21/h2-4,12H,5-11H2,1H3.
What are the key properties of 3-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]propan-1-one?
3-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 460.20 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 19560111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).